<?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="-2.73360356" y3="0.18915301" z3="2.90024355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.47988781" y3="-0.43831028" z3="2.02680164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.88286572" y3="0.14268563" z3="3.60274809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.81084431" y3="1.23308196" z3="2.55209681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03997911" y3="-0.26633133" z3="3.54771743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.87479896" y3="-0.06855451" z3="2.85194098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24127641" y3="0.35348914" z3="4.43913442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.08614277" y3="-1.75459586" z3="3.91109141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.99194626" y3="-2.34382164" z3="2.9808801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.07573042" y3="-2.00417557" z3="4.33347956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.99840586" y3="-2.25481035" z3="4.87927054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.00279119" y3="-1.93260256" z3="4.53053684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.00927653" y3="-3.35632569" z3="4.88175892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.17720302" y3="-1.82824518" z3="6.31094664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21182681" y3="-0.38337178" z3="8.15770826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7666283" y3="-0.97264375" z3="8.90648655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29412927" y3="0.67097413" z3="8.46957709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.72692014" y3="-0.76982659" z3="8.16544564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31343302" y3="-0.52519409" z3="9.16213928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.18917822" y3="-0.12800494" z3="7.44277736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.44611909" y3="-2.24226396" z3="7.86113557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.71581348" y3="-2.46583134" z3="6.81120988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.10905394" y3="-2.87040384" z3="8.48317092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.00786727" y3="-2.66472831" z3="8.08821959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.08731659" y3="-3.75357667" z3="7.91812425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.27251119" y3="-2.50105429" z3="9.14978224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01778778" y3="-1.94487023" z3="7.19579308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.03525153" y3="-2.34575208" z3="7.34339264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76059991" y3="-2.06729734" z3="6.12761176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05601203" y3="-0.86240054" z3="7.40833054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.76584763" y3="-2.68781388" z3="7.08483663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.38159516" y3="-2.12386241" z3="7.7567819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84499669" y3="-0.55679136" z3="6.79021933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.45349412" y3="0.12573027" z3="6.0250459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.26065418" y3="3.3755437" z3="7.95597097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.72832142" y3="3.60945369" z3="8.89487013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30299477" y3="3.72060389" z3="8.06497684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.79199938" y3="3.96598149" z3="7.14845159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.20591854" y3="1.88176217" z3="7.65325268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.69841471" y3="1.31190981" z3="8.45980889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.7729216" y3="1.6680191" z3="6.72791536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.77354242" y3="1.3560269" z3="7.50097302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.21892972" y3="1.53781537" z3="8.43614322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.25960861" y3="1.89036361" z3="6.68120882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8202773" y3="-0.13284348" z3="7.21701827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09485842" y3="-0.94345749" z3="8.15192505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24260146" y3="-0.34349522" z3="6.20640169">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.7336,.1892,2.9002;-2.4799,-.4383,2.0268;-1.8829,.1427,3.6027;-2.8108,1.2331,2.5521;-4.04,-.2663,3.5477;-4.8748,-.0686,2.8519;-4.2413,.3535,4.4391;-4.0861,-1.7546,3.9111;-3.9919,-2.3438,2.9809;-5.0757,-2.0042,4.3335;-2.9984,-2.2548,4.8793;-2.0028,-1.9326,4.5305;-3.0093,-3.3563,4.8818;-3.1772,-1.8282,6.3109;-2.2118,-.3834,8.1577;-2.7666,-.9726,8.9065;-2.2941,.671,8.4696;-.7269,-.7698,8.1654;-.3134,-.5252,9.1621;-.1892,-.128,7.4428;-.4461,-2.2423,7.8611;-.7158,-2.4658,6.8112;-1.1091,-2.8704,8.4832;1.0079,-2.6647,8.0882;1.0873,-3.7536,7.9181;1.2725,-2.5011,9.1498;2.0178,-1.9449,7.1958;3.0353,-2.3458,7.3434;1.7606,-2.0673,6.1276;2.056,-.8624,7.4083;-3.7658,-2.6878,7.0848;-4.3816,-2.1239,7.7568;-2.845,-.5568,6.7902;-2.4535,.1257,6.025;-6.2607,3.3755,7.956;-5.7283,3.6095,8.8949;-7.303,3.7206,8.065;-5.792,3.966,7.1485;-6.2059,1.8818,7.6533;-6.6984,1.3119,8.4598;-6.7729,1.668,6.7279;-4.7735,1.356,7.501;-4.2189,1.5378,8.4361;-4.2596,1.8904,6.6812;-4.8203,-.1328,7.217;-5.0949,-.9435,8.1519;-5.2426,-.3435,6.2064;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262434988308</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">0.005490181159 0.000698677741 0.035577461400 0.008421559761</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">-0.108431554 0.000090503 0.000126663 0.000203034 0.000260786 0.000392578 0.000465334 0.000615141 0.001109787 0.001329127 0.001435441 0.002141005 0.002448721 0.002822888 0.003335179 0.004561639 0.004754986 0.005142547 0.006156902 0.008452082 0.008607979 0.010233535 0.011388017 0.014984493 0.017631480 0.018121490 0.020325990 0.022408100 0.023350338 0.027518321 0.032350537 0.033057205 0.033280123 0.036612806 0.040241743 0.041930738 0.043298521 0.046327171 0.047918505 0.050174767 0.050616552 0.051506443 0.052837714 0.053202882 0.054363606 0.055243482 0.057033487 0.059201592 0.061983186 0.062851830 0.067733758 0.069263012 0.071341413 0.074389422 0.076689089 0.077394785 0.078282003 0.080608408 0.081571376 0.085680305 0.092618928 0.092888951 0.099574246 0.103198703 0.107408694 0.109881134 0.111216657 0.112190572 0.113847730 0.120597752 0.122065191 0.132394003 0.136272780 0.138021630 0.140639061 0.142466164 0.147945936 0.153162376 0.164483569 0.166537328 0.169900380 0.170379862 0.174180903 0.178545567 0.193342373 0.207084367 0.210754566 0.214003221 0.228270867 0.242155620 0.256262720 0.264838222 0.289571824 0.301083250 0.357496053 0.368483375 0.404266630 0.435347492 0.460326159 0.512263638 0.540252687 0.568146102 0.600897610 0.615429597 0.648521779 0.698334512 0.745964538 0.752236540 0.753309412 0.767091825 0.772351848 0.783972201 0.790243092 0.792659780 0.797009195 0.798742525 0.809984445 0.819653722 0.824549150 0.828712011 0.847068441 0.863197392 0.863971375 0.867816580 0.879773105 0.894982918 0.899671421 0.916808297 0.918299342 0.921882688 0.930937141 0.938424398 1.041602820 1.087205489 1.274377726</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="-2.73728718" y3="0.18926842" z3="2.89872825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.48557921" y3="-0.43822102" z3="2.02472472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.88629218" y3="0.13981082" z3="3.60062397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.81211251" y3="1.23369569" z3="2.55147445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0442185" y3="-0.26368535" z3="3.54704078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.87978323" y3="-0.05988529" z3="2.85375144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.2398542" y3="0.35377114" z3="4.44153109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09405323" y3="-1.75274077" z3="3.90663859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.00403476" y3="-2.33969393" z3="2.97438057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.0837116" y3="-2.00089162" z3="4.33010781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.00516229" y3="-2.25666163" z3="4.8706905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.00950014" y3="-1.94397505" z3="4.51308235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.02405861" y3="-3.35805057" z3="4.87736008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16946623" y3="-1.82759678" z3="6.30506179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20341684" y3="-0.38096399" z3="8.15303269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.76413744" y3="-0.96981271" z3="8.89765064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28896187" y3="0.67435801" z3="8.46181416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71799954" y3="-0.76807168" z3="8.1782268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31433026" y3="-0.52696875" z3="9.18002605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.17212292" y3="-0.12504971" z3="7.46274034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43856971" y3="-2.24000765" z3="7.87094643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.7112289" y3="-2.45919427" z3="6.82095449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.10224349" y3="-2.86868471" z3="8.49161486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.01499766" y3="-2.66504442" z3="8.09391963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.09192323" y3="-3.75387525" z3="7.92238025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.28362045" y3="-2.50285681" z3="9.15474552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02266475" y3="-1.9461586" z3="7.19817014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.04046335" y3="-2.3474048" z3="7.34233449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76143064" y3="-2.0687317" z3="6.13096745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06199738" y3="-0.86361511" z3="7.41009821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.75799252" y3="-2.68280149" z3="7.08516354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.39152478" y3="-2.10354022" z3="7.75201535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81613421" y3="-0.56189352" z3="6.77892353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.41791666" y3="0.11742482" z3="6.01430922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.25936176" y3="3.38007593" z3="7.95591018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7247688" y3="3.61218824" z3="8.89394979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29918386" y3="3.73271684" z3="8.06532316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.78770791" y3="3.96603352" z3="7.14689416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.21722599" y3="1.88479978" z3="7.65568023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.71578424" y3="1.32244968" z3="8.46397669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.78679349" y3="1.67549144" z3="6.73099837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.78822052" y3="1.3466552" z3="7.50328782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.23155365" y3="1.52205334" z3="8.43832657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27091384" y3="1.87703932" z3="6.68372497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83997449" y3="-0.13722378" z3="7.21452793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09181014" y3="-0.95813291" z3="8.14474481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24958978" y3="-0.35706082" z3="6.20277697">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.7373,.1893,2.8987;-2.4856,-.4382,2.0247;-1.8863,.1398,3.6006;-2.8121,1.2337,2.5515;-4.0442,-.2637,3.547;-4.8798,-.0599,2.8538;-4.2399,.3538,4.4415;-4.0941,-1.7527,3.9066;-4.004,-2.3397,2.9744;-5.0837,-2.0009,4.3301;-3.0052,-2.2567,4.8707;-2.0095,-1.944,4.5131;-3.0241,-3.3581,4.8774;-3.1695,-1.8276,6.3051;-2.2034,-.381,8.153;-2.7641,-.9698,8.8977;-2.289,.6744,8.4618;-.718,-.7681,8.1782;-.3143,-.527,9.18;-.1721,-.125,7.4627;-.4386,-2.24,7.8709;-.7112,-2.4592,6.821;-1.1022,-2.8687,8.4916;1.015,-2.665,8.0939;1.0919,-3.7539,7.9224;1.2836,-2.5029,9.1547;2.0227,-1.9462,7.1982;3.0405,-2.3474,7.3423;1.7614,-2.0687,6.131;2.062,-.8636,7.4101;-3.758,-2.6828,7.0852;-4.3915,-2.1035,7.752;-2.8161,-.5619,6.7789;-2.4179,.1174,6.0143;-6.2594,3.3801,7.9559;-5.7248,3.6122,8.8939;-7.2992,3.7327,8.0653;-5.7877,3.966,7.1469;-6.2172,1.8848,7.6557;-6.7158,1.3224,8.464;-6.7868,1.6755,6.731;-4.7882,1.3467,7.5033;-4.2316,1.5221,8.4383;-4.2709,1.877,6.6837;-4.84,-.1372,7.2145;-5.0918,-.9581,8.1447;-5.2496,-.3571,6.2028;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262665272530</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">0.002229545483 0.000469248546 0.024365640087 0.008422234074</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">-0.109802912 0.000085925 0.000123846 0.000202321 0.000261536 0.000401205 0.000489174 0.000606324 0.001114599 0.001328978 0.001441654 0.002240315 0.002665832 0.002961916 0.003337126 0.004753314 0.004954081 0.005737239 0.006186146 0.008455917 0.009076638 0.010420757 0.012000612 0.015242299 0.017908903 0.019032894 0.020366124 0.022409376 0.023813655 0.027836441 0.032382169 0.033062017 0.033689485 0.036616407 0.040335620 0.041956831 0.043302376 0.046354939 0.047940556 0.050174788 0.050617035 0.051509310 0.052837127 0.053204580 0.054376082 0.055244339 0.057035132 0.059214406 0.062003100 0.062885037 0.067735935 0.069356248 0.071341434 0.074389339 0.076699482 0.077397608 0.078281107 0.080614425 0.081577922 0.085706865 0.092626254 0.092890476 0.099589445 0.103204092 0.107422861 0.109921689 0.111221242 0.112200949 0.113858748 0.120786887 0.122125323 0.132398402 0.136304689 0.138031191 0.140639009 0.142467186 0.148103586 0.153164885 0.164485005 0.166594864 0.169915379 0.170425573 0.174195142 0.178554843 0.193358527 0.207164523 0.210872200 0.214009878 0.228508979 0.242166204 0.256302981 0.264958592 0.290141108 0.301193139 0.357635284 0.368709493 0.405092251 0.435753824 0.460415150 0.512452491 0.540264597 0.568146307 0.600902565 0.615435416 0.648537374 0.698337291 0.746003200 0.752236418 0.753310018 0.767093895 0.772353168 0.783972547 0.790250874 0.792660411 0.797023607 0.798750103 0.809986184 0.819655036 0.824549746 0.828720803 0.847068763 0.863197192 0.863971347 0.867851621 0.879775795 0.894984114 0.899681679 0.916811898 0.918301422 0.921882823 0.930936835 0.938451414 1.041601773 1.087384663 1.274477145</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="-2.74684336" y3="0.19122962" z3="2.89111805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.50590019" y3="-0.43596596" z3="2.01378781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.89127276" y3="0.1340845" z3="3.58694433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.81693709" y3="1.23704124" z3="2.54703017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05191853" y3="-0.25428635" z3="3.54804683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.89142538" y3="-0.04450563" z3="2.86117707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23756228" y3="0.36331207" z3="4.44448982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.10789326" y3="-1.74357991" z3="3.90591192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.0284004" y3="-2.3293427" z3="2.97183139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.09626994" y3="-1.98669335" z3="4.33543712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.01470404" y3="-2.25783815" z3="4.86138265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.01951468" y3="-1.95164807" z3="4.49692214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.04297923" y3="-3.35904934" z3="4.86450616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16955249" y3="-1.83129419" z3="6.2979383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20022537" y3="-0.38101664" z3="8.14596016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.76511863" y3="-0.96478035" z3="8.89120657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28553086" y3="0.67611202" z3="8.44882506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71454241" y3="-0.76793252" z3="8.18633321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.32520915" y3="-0.52723326" z3="9.194274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1581217" y3="-0.12370329" z3="7.47989543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.4290477" y3="-2.23943698" z3="7.88380403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.70027425" y3="-2.46248078" z3="6.83428491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.09092091" y3="-2.86811895" z3="8.50642638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.02583812" y3="-2.66077583" z3="8.10833295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.10355376" y3="-3.75050788" z3="7.94288235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2960256" y3="-2.49280054" z3="9.16790844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0325644" y3="-1.94701066" z3="7.20719654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.04989169" y3="-2.3503042" z3="7.34942857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76786891" y3="-2.07276744" z3="6.14122395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07550811" y3="-0.86383451" z3="7.41520959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.758032" y3="-2.68352343" z3="7.07793776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.39434139" y3="-2.10222136" z3="7.7433414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81731659" y3="-0.56332389" z3="6.77323443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.41451411" y3="0.11222656" z3="6.00715345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.25307771" y3="3.37549897" z3="7.95314347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.71594283" y3="3.60546987" z3="8.89032256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29007456" y3="3.73647961" z3="8.06280558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.7775558" y3="3.95713577" z3="7.14316016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.21965449" y3="1.87930759" z3="7.65417403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.72141828" y3="1.32015925" z3="8.46274838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.79068211" y3="1.67288864" z3="6.72969246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.79114701" y3="1.33922544" z3="7.50259058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.23847631" y3="1.50966541" z3="8.440875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27212785" y3="1.87553551" z3="6.68818646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83164548" y3="-0.14385102" z3="7.20604427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08835069" y3="-0.96660063" z3="8.13537641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24421278" y3="-0.35960694" z3="6.19484954">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.7468,.1912,2.8911;-2.5059,-.436,2.0138;-1.8913,.1341,3.5869;-2.8169,1.237,2.547;-4.0519,-.2543,3.548;-4.8914,-.0445,2.8612;-4.2376,.3633,4.4445;-4.1079,-1.7436,3.9059;-4.0284,-2.3293,2.9718;-5.0963,-1.9867,4.3354;-3.0147,-2.2578,4.8614;-2.0195,-1.9516,4.4969;-3.043,-3.359,4.8645;-3.1696,-1.8313,6.2979;-2.2002,-.381,8.146;-2.7651,-.9648,8.8912;-2.2855,.6761,8.4488;-.7145,-.7679,8.1863;-.3252,-.5272,9.1943;-.1581,-.1237,7.4799;-.429,-2.2394,7.8838;-.7003,-2.4625,6.8343;-1.0909,-2.8681,8.5064;1.0258,-2.6608,8.1083;1.1036,-3.7505,7.9429;1.296,-2.4928,9.1679;2.0326,-1.947,7.2072;3.0499,-2.3503,7.3494;1.7679,-2.0728,6.1412;2.0755,-.8638,7.4152;-3.758,-2.6835,7.0779;-4.3943,-2.1022,7.7433;-2.8173,-.5633,6.7732;-2.4145,.1122,6.0072;-6.2531,3.3755,7.9531;-5.7159,3.6055,8.8903;-7.2901,3.7365,8.0628;-5.7776,3.9571,7.1432;-6.2197,1.8793,7.6542;-6.7214,1.3202,8.4627;-6.7907,1.6729,6.7297;-4.7911,1.3392,7.5026;-4.2385,1.5097,8.4409;-4.2721,1.8755,6.6882;-4.8316,-.1439,7.206;-5.0884,-.9666,8.1354;-5.2442,-.3596,6.1948;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262745597475</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">0.000839958962 0.000181015765 0.027831830812 0.008422115210</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">-0.109963543 0.000076991 0.000122524 0.000205103 0.000252685 0.000376944 0.000448101 0.000604027 0.001105292 0.001333934 0.001444407 0.002222681 0.002690064 0.003031426 0.003337601 0.004753464 0.004976320 0.005902899 0.006178821 0.008457943 0.009065034 0.010417696 0.012044498 0.015243209 0.017910975 0.019051243 0.020374239 0.022412088 0.023827822 0.027859306 0.032384543 0.033062071 0.033724770 0.036616371 0.040345909 0.041958652 0.043302405 0.046363570 0.047947118 0.050177371 0.050617679 0.051509366 0.052837470 0.053205105 0.054375605 0.055246522 0.057035579 0.059220814 0.062009728 0.062904874 0.067742534 0.069412850 0.071341476 0.074389274 0.076707775 0.077397943 0.078281884 0.080615829 0.081579771 0.085706026 0.092628051 0.092890563 0.099596580 0.103204949 0.107426227 0.109921527 0.111224521 0.112202119 0.113861714 0.120819417 0.122156362 0.132399488 0.136311858 0.138038391 0.140643342 0.142467683 0.148145134 0.153164675 0.164486965 0.166596997 0.169915544 0.170428066 0.174196628 0.178556229 0.193367569 0.207175739 0.210885206 0.214017179 0.228518073 0.242172235 0.256333923 0.264969128 0.290340781 0.301216153 0.357657460 0.368805660 0.405161189 0.435855668 0.460429963 0.512463118 0.540265409 0.568147006 0.600904520 0.615438119 0.648551160 0.698337619 0.746015571 0.752238560 0.753316167 0.767094331 0.772355160 0.783973169 0.790250964 0.792663070 0.797024702 0.798750512 0.809986472 0.819656406 0.824564053 0.828721715 0.847072713 0.863202770 0.863971323 0.867855430 0.879780409 0.894984915 0.899689413 0.916815305 0.918303379 0.921886421 0.930938554 0.938467629 1.041625845 1.087425939 1.274477654</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="-2.75916871" y3="0.19447235" z3="2.87949559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.53373202" y3="-0.43191371" z3="1.99727351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.895614" y3="0.12861454" z3="3.56484267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.82545564" y3="1.24186364" z3="2.53943955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05970945" y3="-0.24310273" z3="3.55086025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9057422" y3="-0.02628934" z3="2.87404106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23042696" y3="0.37451398" z3="4.45042946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.12162274" y3="-1.73268718" z3="3.90683046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.05375128" y3="-2.31706238" z3="2.97092586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.10804918" y3="-1.97066062" z3="4.3438574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.02401932" y3="-2.25539834" z3="4.85262503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.03007944" y3="-1.95252129" z3="4.48229095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05739641" y3="-3.35638841" z3="4.85170869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16627017" y3="-1.83443563" z3="6.29276507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19820725" y3="-0.38283565" z3="8.14245742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7646384" y3="-0.96573403" z3="8.8871958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28513849" y3="0.67471178" z3="8.44313887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71253753" y3="-0.76755156" z3="8.18873602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.32696094" y3="-0.52172395" z3="9.19642718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.15533999" y3="-0.12561739" z3="7.48141843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.4238103" y3="-2.23990765" z3="7.89389892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.69343883" y3="-2.46863277" z3="6.84509535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.08550328" y3="-2.86673964" z3="8.51858065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03157754" y3="-2.65679248" z3="8.12421754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.11208384" y3="-3.7475448" z3="7.96676627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.29895586" y3="-2.48076163" z3="9.18326493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03933604" y3="-1.94741731" z3="7.22076922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.05672137" y3="-2.3488037" z3="7.36780414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7771963" y3="-2.08013123" z3="6.15505471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08083264" y3="-0.86288949" z3="7.4220579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74972506" y3="-2.68829619" z3="7.07444753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.39156955" y3="-2.10539031" z3="7.73954585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81063661" y3="-0.56783921" z3="6.76787956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.41112792" y3="0.10963171" z3="6.00198753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.24719313" y3="3.36942106" z3="7.95017258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.71086834" y3="3.5976981" z3="8.88818577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28363933" y3="3.73177646" z3="8.05869849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.76975507" y3="3.9507847" z3="7.14123091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.21535196" y3="1.87366382" z3="7.65006645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.71897526" y3="1.31429281" z3="8.45727409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.78481988" y3="1.66860577" z3="6.72436846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.78703535" y3="1.33252008" z3="7.5005151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.23622358" y3="1.50064071" z3="8.44023126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.26564614" y3="1.87022534" z3="6.68844397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82903747" y3="-0.149829" z3="7.20060094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08505323" y3="-0.97486656" z3="8.12853364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24091718" y3="-0.36433538" z3="6.18890079">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.7592,.1945,2.8795;-2.5337,-.4319,1.9973;-1.8956,.1286,3.5648;-2.8255,1.2419,2.5394;-4.0597,-.2431,3.5509;-4.9057,-.0263,2.874;-4.2304,.3745,4.4504;-4.1216,-1.7327,3.9068;-4.0538,-2.3171,2.9709;-5.108,-1.9707,4.3439;-3.024,-2.2554,4.8526;-2.0301,-1.9525,4.4823;-3.0574,-3.3564,4.8517;-3.1663,-1.8344,6.2928;-2.1982,-.3828,8.1425;-2.7646,-.9657,8.8872;-2.2851,.6747,8.4431;-.7125,-.7676,8.1887;-.327,-.5217,9.1964;-.1553,-.1256,7.4814;-.4238,-2.2399,7.8939;-.6934,-2.4686,6.8451;-1.0855,-2.8667,8.5186;1.0316,-2.6568,8.1242;1.1121,-3.7475,7.9668;1.299,-2.4808,9.1833;2.0393,-1.9474,7.2208;3.0567,-2.3488,7.3678;1.7772,-2.0801,6.1551;2.0808,-.8629,7.4221;-3.7497,-2.6883,7.0744;-4.3916,-2.1054,7.7395;-2.8106,-.5678,6.7679;-2.4111,.1096,6.002;-6.2472,3.3694,7.9502;-5.7109,3.5977,8.8882;-7.2836,3.7318,8.0587;-5.7698,3.9508,7.1412;-6.2154,1.8737,7.6501;-6.719,1.3143,8.4573;-6.7848,1.6686,6.7244;-4.787,1.3325,7.5005;-4.2362,1.5006,8.4402;-4.2656,1.8702,6.6884;-4.829,-.1498,7.2006;-5.0851,-.9749,8.1285;-5.2409,-.3643,6.1889;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262782309106</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">0.000469128987 0.000103975243 0.030077656813 0.008421122614</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">-0.109954379 0.000100210 0.000122895 0.000205824 0.000267067 0.000397833 0.000590249 0.000610697 0.001107296 0.001334431 0.001448287 0.002228351 0.002689210 0.003023592 0.003337986 0.004754343 0.004976345 0.005899175 0.006179726 0.008459929 0.009064516 0.010418325 0.012049241 0.015242633 0.017910775 0.019056307 0.020374107 0.022419665 0.023832439 0.027863000 0.032384567 0.033062076 0.033727793 0.036616578 0.040347983 0.041958544 0.043302467 0.046366048 0.047950335 0.050178042 0.050617804 0.051509347 0.052837362 0.053205029 0.054375974 0.055248340 0.057035547 0.059222171 0.062009413 0.062916363 0.067746314 0.069427006 0.071342193 0.074390309 0.076707174 0.077399951 0.078281964 0.080616272 0.081579717 0.085706169 0.092628307 0.092892149 0.099598225 0.103204969 0.107426084 0.109921537 0.111224527 0.112202100 0.113861648 0.120821457 0.122159503 0.132401269 0.136313152 0.138043124 0.140645554 0.142468449 0.148149756 0.153164649 0.164487465 0.166606851 0.169917943 0.170428187 0.174196577 0.178556073 0.193378500 0.207193719 0.210896534 0.214039158 0.228519747 0.242172856 0.256336276 0.264968939 0.290368514 0.301217318 0.357675024 0.368832460 0.405163229 0.435867213 0.460429853 0.512463241 0.540265710 0.568147031 0.600906011 0.615438798 0.648559286 0.698340202 0.746015548 0.752241039 0.753323469 0.767094456 0.772356925 0.783976667 0.790253286 0.792663664 0.797033161 0.798763531 0.809986951 0.819660369 0.824573498 0.828721695 0.847086212 0.863212975 0.863971603 0.867859381 0.879784403 0.894988684 0.899689509 0.916817071 0.918304864 0.921888029 0.930949887 0.938480227 1.041683440 1.087427037 1.274477198</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="-2.7774844" y3="0.20035864" z3="2.86699981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.56380968" y3="-0.42372299" z3="1.98038098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.9066102" y3="0.13005481" z3="3.54242573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.84489512" y3="1.24887128" z3="2.53081656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07129739" y3="-0.23604581" z3="3.55172577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92406821" y3="-0.01665707" z3="2.8844419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23132947" y3="0.38030188" z3="4.45382951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13166781" y3="-1.72600745" z3="3.90602683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.07047654" y3="-2.30858821" z3="2.96873433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.11533121" y3="-1.96441666" z3="4.3487268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.02827628" y3="-2.25139603" z3="4.84391624">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.06184274" y3="-3.35229349" z3="4.83979744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.70800127" y3="-0.76715224" z3="8.18669798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03570203" y3="-2.65677629" z3="8.14136242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.11737631" y3="-3.74834552" z3="7.99039531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2972795" y3="-2.47486611" z3="9.20089805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74386037" y3="-2.69026238" z3="7.06781351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.38576738" y3="-2.10880606" z3="7.73480691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.80678111" y3="-0.56872716" z3="6.76235284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.41045163" y3="0.11036849" z3="5.99609702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27903534" y3="3.72915638" z3="8.05446184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.76189531" y3="3.94663053" z3="7.14178187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.21229482" y3="1.86954188" z3="7.64670476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.7192428" y3="1.30986197" z3="8.45170998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.7792649" y3="1.66653288" z3="6.71898428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.78397607" y3="1.32746298" z3="7.50070813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.2360545" y3="1.49327315" z3="8.44252696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82469568" y3="-0.15409375" z3="7.19810183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.07932765" y3="-0.9810764" z3="8.12511399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2385818" y3="-0.36700894" z3="6.1871705">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.7775,.2004,2.867;-2.5638,-.4237,1.9804;-1.9066,.1301,3.5424;-2.8449,1.2489,2.5308;-4.0713,-.236,3.5517;-4.9241,-.0167,2.8844;-4.2313,.3803,4.4538;-4.1317,-1.726,3.906;-4.0705,-2.3086,2.9687;-5.1153,-1.9644,4.3487;-3.0283,-2.2514,4.8439;-2.0368,-1.9473,4.4684;-3.0618,-3.3523,4.8398;-3.1634,-1.8348,6.2859;-2.1935,-.3825,8.136;-2.7609,-.9633,8.8816;-2.2804,.6759,8.4339;-.708,-.7672,8.1867;-.3249,-.5159,9.1943;-.1487,-.129,7.4774;-.4186,-2.2412,7.9013;-.6838,-2.4758,6.8526;-1.0831,-2.8642,8.5268;1.0357,-2.6568,8.1414;1.1174,-3.7483,7.9904;1.2973,-2.4749,9.2009;2.0484,-1.9521,7.2398;3.0652,-2.3519,7.3954;1.7928,-2.0914,6.1733;2.0879,-.8664,7.4349;-3.7439,-2.6903,7.0678;-4.3858,-2.1088,7.7348;-2.8068,-.5687,6.7624;-2.4105,.1104,5.9961;-6.2428,3.3651,7.9486;-5.7089,3.5914,8.8885;-7.279,3.7292,8.0545;-5.7619,3.9466,7.1418;-6.2123,1.8695,7.6467;-6.7192,1.3099,8.4517;-6.7793,1.6665,6.719;-4.784,1.3275,7.5007;-4.2361,1.4933,8.4425;-4.26,1.8666,6.6914;-4.8247,-.1541,7.1981;-5.0793,-.9811,8.1251;-5.2386,-.367,6.1872;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262801468274</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">0.000398304775 0.000065514741 0.031925083319 0.008415702344</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">-0.109955186 0.000081287 0.000124888 0.000203715 0.000265452 0.000412610 0.000565586 0.000616237 0.001108030 0.001334476 0.001449419 0.002229001 0.002690014 0.003026772 0.003338014 0.004754336 0.004981768 0.005906012 0.006179762 0.008460514 0.009064688 0.010418336 0.012049542 0.015243251 0.017910807 0.019056740 0.020374440 0.022419505 0.023834250 0.027863788 0.032384578 0.033062061 0.033728506 0.036616658 0.040347977 0.041958512 0.043302455 0.046366330 0.047952044 0.050178048 0.050617770 0.051509325 0.052837389 0.053205070 0.054375911 0.055248389 0.057035827 0.059222397 0.062009329 0.062916676 0.067746395 0.069426826 0.071342200 0.074391381 0.076706968 0.077400699 0.078281967 0.080616366 0.081579736 0.085706280 0.092628718 0.092892401 0.099598733 0.103205006 0.107425988 0.109921537 0.111224524 0.112202147 0.113861605 0.120821232 0.122159521 0.132401639 0.136313102 0.138043106 0.140645599 0.142468929 0.148150119 0.153164643 0.164487436 0.166607475 0.169917899 0.170428202 0.174197435 0.178555986 0.193378852 0.207195138 0.210895701 0.214036137 0.228519583 0.242172043 0.256335026 0.264968878 0.290369307 0.301218441 0.357674697 0.368832349 0.405163527 0.435867394 0.460429774 0.512463236 0.540265784 0.568147041 0.600906074 0.615438847 0.648559790 0.698340220 0.746015582 0.752242568 0.753323681 0.767094452 0.772356816 0.783976869 0.790253255 0.792664109 0.797033098 0.798763625 0.809986891 0.819660963 0.824573986 0.828721623 0.847086125 0.863214383 0.863971568 0.867859790 0.879785529 0.894988967 0.899690141 0.916817017 0.918304989 0.921887957 0.930950410 0.938480926 1.041684334 1.087431806 1.274477947</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="-2.79788732" y3="0.20380946" z3="2.84932142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.59573476" y3="-0.41867955" z3="1.95881742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.91835391" y3="0.13219485" z3="3.5134375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.86951206" y3="1.25294771" z3="2.51590666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08302395" y3="-0.2337634" z3="3.54984404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.94409082" y3="-0.01555299" z3="2.89275109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23274177" y3="0.38294318" z3="4.45356625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13729772" y3="-1.72364354" z3="3.90565403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.08129336" y3="-2.30670905" z3="2.968325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.1172915" y3="-1.96435289" z3="4.35546704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.02623112" y3="-2.24496902" z3="4.83680753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.03812975" y3="-1.93474362" z3="4.45743853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05390235" y3="-3.34600647" z3="4.8307582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.15771955" y3="-1.83217152" z3="6.28028651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18885281" y3="-0.38037504" z3="8.13236766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.75753748" y3="-0.95981857" z3="8.87815749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27471653" y3="0.67836803" z3="8.42907918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7039352" y3="-0.76667955" z3="8.1848026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.32098921" y3="-0.51249913" z3="9.1916177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.14345816" y3="-0.13159714" z3="7.47359219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41633638" y3="-2.24205834" z3="7.90455995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.67559445" y3="-2.47866936" z3="6.85483411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.08610819" y3="-2.86205266" z3="8.52748294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03549216" y3="-2.6600748" z3="8.15535615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.11629412" y3="-3.75192415" z3="8.00655777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.28960527" y3="-2.47718199" z3="9.21651364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05616577" y3="-1.95838696" z3="7.26048342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.0712686" y3="-2.35915794" z3="7.42480932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80880869" y3="-2.0991156" z3="6.19229492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09547533" y3="-0.87244414" z3="7.45412141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73630332" y3="-2.68958362" z3="7.06141039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.37962027" y3="-2.1091055" z3="7.72953394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.80154047" y3="-0.56667251" z3="6.75826486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.4070484" y3="0.11418104" z3="5.99262172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.24141084" y3="3.36171764" z3="7.95039948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.71049137" y3="3.58625316" z3="8.89240154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27812847" y3="3.72483341" z3="8.05382515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.75835891" y3="3.94521786" z3="7.14631002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.20908074" y3="1.86693329" z3="7.64533284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.71806121" y3="1.30519904" z3="8.4475676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.77307864" y3="1.66555693" z3="6.71545022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.78015098" y3="1.32589483" z3="7.50227747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.23471805" y3="1.48985319" z3="8.44585328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.25421805" y3="1.86692334" z3="6.69545186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82002714" y3="-0.15502652" z3="7.1965091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.07330585" y3="-0.98433478" z3="8.12174956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23431293" y3="-0.36613935" z3="6.18538112">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.7979,.2038,2.8493;-2.5957,-.4187,1.9588;-1.9184,.1322,3.5134;-2.8695,1.2529,2.5159;-4.083,-.2338,3.5498;-4.9441,-.0156,2.8928;-4.2327,.3829,4.4536;-4.1373,-1.7236,3.9057;-4.0813,-2.3067,2.9683;-5.1173,-1.9644,4.3555;-3.0262,-2.245,4.8368;-2.0381,-1.9347,4.4574;-3.0539,-3.346,4.8308;-3.1577,-1.8322,6.2803;-2.1889,-.3804,8.1324;-2.7575,-.9598,8.8782;-2.2747,.6784,8.4291;-.7039,-.7667,8.1848;-.321,-.5125,9.1916;-.1435,-.1316,7.4736;-.4163,-2.2421,7.9046;-.6756,-2.4787,6.8548;-1.0861,-2.8621,8.5275;1.0355,-2.6601,8.1554;1.1163,-3.7519,8.0066;1.2896,-2.4772,9.2165;2.0562,-1.9584,7.2605;3.0713,-2.3592,7.4248;1.8088,-2.0991,6.1923;2.0955,-.8724,7.4541;-3.7363,-2.6896,7.0614;-4.3796,-2.1091,7.7295;-2.8015,-.5667,6.7583;-2.407,.1142,5.9926;-6.2414,3.3617,7.9504;-5.7105,3.5863,8.8924;-7.2781,3.7248,8.0538;-5.7584,3.9452,7.1463;-6.2091,1.8669,7.6453;-6.7181,1.3052,8.4476;-6.7731,1.6656,6.7155;-4.7802,1.3259,7.5023;-4.2347,1.4899,8.4459;-4.2542,1.8669,6.6955;-4.82,-.155,7.1965;-5.0733,-.9843,8.1217;-5.2343,-.3661,6.1854;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262812225885</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">0.000260656986 0.000058986417 0.033084173300 0.008423739931</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001726406825 0.001150937883</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.109954358 0.000084921 0.000121355 0.000211742 0.000264856 0.000407714 0.000600385 0.000608887 0.001107990 0.001334892 0.001450667 0.002228982 0.002690025 0.003027261 0.003338176 0.004754388 0.004982040 0.005906923 0.006179976 0.008461454 0.009064612 0.010418376 0.012049925 0.015243209 0.017910823 0.019057340 0.020374472 0.022419426 0.023834693 0.027864109 0.032385082 0.033062041 0.033728956 0.036616709 0.040348094 0.041958563 0.043302451 0.046366599 0.047952218 0.050178165 0.050617728 0.051509420 0.052837404 0.053204854 0.054376057 0.055248645 0.057036131 0.059221789 0.062009600 0.062917326 0.067746474 0.069428454 0.071342156 0.074391130 0.076707114 0.077400437 0.078281929 0.080616401 0.081579935 0.085706068 0.092628823 0.092892441 0.099598504 0.103205066 0.107426083 0.109921655 0.111224642 0.112202127 0.113861528 0.120821302 0.122159670 0.132401778 0.136313802 0.138043165 0.140645712 0.142469113 0.148151228 0.153164639 0.164487559 0.166607400 0.169917936 0.170428385 0.174197318 0.178556018 0.193378925 0.207196935 0.210897080 0.214037612 0.228519183 0.242171488 0.256335284 0.264968983 0.290369989 0.301218522 0.357681548 0.368833574 0.405163592 0.435867410 0.460429739 0.512463438 0.540265746 0.568147189 0.600906482 0.615438926 0.648559778 0.698340277 0.746015736 0.752242875 0.753323681 0.767094630 0.772357840 0.783976994 0.790253578 0.792664101 0.797033256 0.798764038 0.809987533 0.819660937 0.824575156 0.828721594 0.847090141 0.863214361 0.863972102 0.867860128 0.879789833 0.894989465 0.899691433 0.916817284 0.918305026 0.921887862 0.930950423 0.938481157 1.041687449 1.087432339 1.274477699</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="-2.81796035" y3="0.20934674" z3="2.83950459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.61732914" y3="-0.4122138" z3="1.9487013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.93535303" y3="0.14236549" z3="3.49915011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.89649662" y3="1.25796494" z3="2.50601678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09663368" y3="-0.23465086" z3="3.54674183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.96208598" y3="-0.02075996" z3="2.89455871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24417558" y3="0.38133468" z3="4.45079374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14138407" y3="-1.7248015" z3="3.90316826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.08678796" y3="-2.30775355" z3="2.96579231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.11783547" y3="-1.97066135" z3="4.35768835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0231774" y3="-2.239934" z3="4.82935801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.03839278" y3="-1.92324017" z3="4.44646266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.04411647" y3="-3.34124415" z3="4.82255233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.15222077" y3="-1.82878299" z3="6.27354934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18267122" y3="-0.37457903" z3="8.12435587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.75277479" y3="-0.94997274" z3="8.87224474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26556519" y3="0.68544718" z3="8.41757416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.69887021" y3="-0.76492987" z3="8.17883402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31636944" y3="-0.50798382" z3="9.18520497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.13567867" y3="-0.13415619" z3="7.46587011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41491098" y3="-2.24228768" z3="7.90480932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.66679179" y3="-2.48081727" z3="6.85365161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.09189814" y3="-2.85803969" z3="8.52419037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03325707" y3="-2.66515024" z3="8.16893234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.111728" y3="-3.75743717" z3="8.02175138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.27814612" y3="-2.48233841" z3="9.23237125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06466906" y3="-1.96738923" z3="7.28320258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.07698952" y3="-2.3709682" z3="7.4578935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82734749" y3="-2.10845938" z3="6.21271366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10521475" y3="-0.8813274" z3="7.47619302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72796212" y3="-2.68761701" z3="7.05498731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.37103881" y3="-2.10850158" z3="7.72503024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7974675" y3="-0.56261463" z3="6.75148587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.40593658" y3="0.11882762" z3="5.98474523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.2406582" y3="3.35891338" z3="7.95443089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.71025661" y3="3.58216173" z3="8.89701464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27770347" y3="3.72107169" z3="8.05815216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.75772855" y3="3.94425255" z3="7.15161682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.20693107" y3="1.86466598" z3="7.64658092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.71534941" y3="1.30100184" z3="8.44779289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.77075618" y3="1.66444224" z3="6.71636882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.77743614" y3="1.32552133" z3="7.50235684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.23190612" y3="1.48877762" z3="8.44594658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.25249954" y3="1.86840364" z3="6.69618936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81506992" y3="-0.15500362" z3="7.19459819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06509532" y3="-0.98588042" z3="8.11971588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23156078" y3="-0.36566548" z3="6.18450798">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.818,.2093,2.8395;-2.6173,-.4122,1.9487;-1.9354,.1424,3.4992;-2.8965,1.258,2.506;-4.0966,-.2347,3.5467;-4.9621,-.0208,2.8946;-4.2442,.3813,4.4508;-4.1414,-1.7248,3.9032;-4.0868,-2.3078,2.9658;-5.1178,-1.9707,4.3577;-3.0232,-2.2399,4.8294;-2.0384,-1.9232,4.4465;-3.0441,-3.3412,4.8226;-3.1522,-1.8288,6.2735;-2.1827,-.3746,8.1244;-2.7528,-.95,8.8722;-2.2656,.6854,8.4176;-.6989,-.7649,8.1788;-.3164,-.508,9.1852;-.1357,-.1342,7.4659;-.4149,-2.2423,7.9048;-.6668,-2.4808,6.8537;-1.0919,-2.858,8.5242;1.0333,-2.6652,8.1689;1.1117,-3.7574,8.0218;1.2781,-2.4823,9.2324;2.0647,-1.9674,7.2832;3.077,-2.371,7.4579;1.8273,-2.1085,6.2127;2.1052,-.8813,7.4762;-3.728,-2.6876,7.055;-4.371,-2.1085,7.725;-2.7975,-.5626,6.7515;-2.4059,.1188,5.9847;-6.2407,3.3589,7.9544;-5.7103,3.5822,8.897;-7.2777,3.7211,8.0582;-5.7577,3.9443,7.1516;-6.2069,1.8647,7.6466;-6.7153,1.301,8.4478;-6.7708,1.6644,6.7164;-4.7774,1.3255,7.5024;-4.2319,1.4888,8.4459;-4.2525,1.8684,6.6962;-4.8151,-.155,7.1946;-5.0651,-.9859,8.1197;-5.2316,-.3657,6.1845;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262817290052</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">0.000316668045 0.000084779585 0.031847535163 0.008410238300</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">-0.109954280 0.000056454 0.000125040 0.000211038 0.000263345 0.000415519 0.000603131 0.000628740 0.001108337 0.001338688 0.001460399 0.002229064 0.002690092 0.003027799 0.003338140 0.004754599 0.004982176 0.005907384 0.006179774 0.008461356 0.009064647 0.010418384 0.012049893 0.015243200 0.017911013 0.019057494 0.020374476 0.022419435 0.023834752 0.027864163 0.032385812 0.033062008 0.033728888 0.036616708 0.040347893 0.041958564 0.043302554 0.046366504 0.047952603 0.050178249 0.050617780 0.051509449 0.052837527 0.053204624 0.054376116 0.055247963 0.057036186 0.059222945 0.062009676 0.062917497 0.067746765 0.069428383 0.071342104 0.074391056 0.076707985 0.077400284 0.078281906 0.080616407 0.081580311 0.085707003 0.092628879 0.092892514 0.099598436 0.103205086 0.107426159 0.109921822 0.111224611 0.112202174 0.113861896 0.120821216 0.122160358 0.132402107 0.136313761 0.138043066 0.140645648 0.142469196 0.148151141 0.153164479 0.164487856 0.166607608 0.169917906 0.170428903 0.174199922 0.178556501 0.193379038 0.207203206 0.210902138 0.214042925 0.228519438 0.242173056 0.256339576 0.264970212 0.290370022 0.301218792 0.357693066 0.368834380 0.405163664 0.435867449 0.460431005 0.512463503 0.540265755 0.568147712 0.600906495 0.615438960 0.648560309 0.698340565 0.746015833 0.752242889 0.753323799 0.767094721 0.772357775 0.783976963 0.790253892 0.792664216 0.797034256 0.798766998 0.809987532 0.819660995 0.824575306 0.828721812 0.847095500 0.863214608 0.863972150 0.867861335 0.879793682 0.894989668 0.899691354 0.916821046 0.918305555 0.921890134 0.930951973 0.938482078 1.041688340 1.087438943 1.274483394</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.83629028" y3="0.20989093" z3="2.82015952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.64912444" y3="-0.40972796" z3="1.92378041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94334487" y3="0.14023877" z3="3.46730257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.91907689" y3="1.25968269" z3="2.4910119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10602288" y3="-0.23476368" z3="3.54456396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.98077123" y3="-0.02227237" z3="2.90325877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24233478" y3="0.38205286" z3="4.45071645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14418729" y3="-1.72470811" z3="3.90263026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.09318182" y3="-2.30868874" z3="2.96554405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.11724447" y3="-1.97322173" z3="4.36316774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.01918889" y3="-2.23428207" z3="4.8237563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.03764708" y3="-1.91130473" z3="4.43798278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.03350935" y3="-3.3357288" z3="4.81610426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.14665166" y3="-1.82506875" z3="6.26859909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1779919" y3="-0.37087342" z3="8.120316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.75007654" y3="-0.94392127" z3="8.86851144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25863344" y3="0.68968109" z3="8.41206552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6951827" y3="-0.76455502" z3="8.1770206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31376719" y3="-0.50784429" z3="9.18386061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.12919942" y3="-0.13556559" z3="7.46473691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41419865" y3="-2.2426975" z3="7.90437447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.65856823" y3="-2.47997901" z3="6.85120345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.09783586" y3="-2.85666673" z3="8.51809883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03043036" y3="-2.67030883" z3="8.17960391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.10707393" y3="-3.7622267" z3="8.02940426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26651359" y3="-2.49177246" z3="9.24570643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07145269" y3="-1.97221271" z3="7.30558825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.08101317" y3="-2.3792614" z3="7.4874806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.84294015" y3="-2.10845135" z3="6.23264949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11345431" y3="-0.88711304" z3="7.50317705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72107532" y3="-2.68518548" z3="7.04941429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.36476948" y3="-2.10709346" z3="7.72060937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7927332" y3="-0.55886434" z3="6.74727237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.4024034" y3="0.12351092" z3="5.98071833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.24073147" y3="3.35641127" z3="7.95874859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70954865" y3="3.57942637" z3="8.90092802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2782771" y3="3.71658846" z3="8.06425114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.75988567" y3="3.94359065" z3="7.15603654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.2048083" y3="1.862626" z3="7.64903071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.71127132" y3="1.29711034" z3="8.45019151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.76946161" y3="1.6625921" z3="6.71929158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.77460593" y3="1.32593642" z3="7.50230525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.22801248" y3="1.48892309" z3="8.44534469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2515614" y3="1.87055389" z3="6.69604891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81055556" y3="-0.15427674" z3="7.19286531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05896238" y3="-0.98645392" z3="8.11705549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.22766909" y3="-0.36438837" z3="6.18286385">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8363,.2099,2.8202;-2.6491,-.4097,1.9238;-1.9433,.1402,3.4673;-2.9191,1.2597,2.491;-4.106,-.2348,3.5446;-4.9808,-.0223,2.9033;-4.2423,.3821,4.4507;-4.1442,-1.7247,3.9026;-4.0932,-2.3087,2.9655;-5.1172,-1.9732,4.3632;-3.0192,-2.2343,4.8238;-2.0376,-1.9113,4.438;-3.0335,-3.3357,4.8161;-3.1467,-1.8251,6.2686;-2.178,-.3709,8.1203;-2.7501,-.9439,8.8685;-2.2586,.6897,8.4121;-.6952,-.7646,8.177;-.3138,-.5078,9.1839;-.1292,-.1356,7.4647;-.4142,-2.2427,7.9044;-.6586,-2.48,6.8512;-1.0978,-2.8567,8.5181;1.0304,-2.6703,8.1796;1.1071,-3.7622,8.0294;1.2665,-2.4918,9.2457;2.0715,-1.9722,7.3056;3.081,-2.3793,7.4875;1.8429,-2.1085,6.2326;2.1135,-.8871,7.5032;-3.7211,-2.6852,7.0494;-4.3648,-2.1071,7.7206;-2.7927,-.5589,6.7473;-2.4024,.1235,5.9807;-6.2407,3.3564,7.9587;-5.7095,3.5794,8.9009;-7.2783,3.7166,8.0643;-5.7599,3.9436,7.156;-6.2048,1.8626,7.649;-6.7113,1.2971,8.4502;-6.7695,1.6626,6.7193;-4.7746,1.3259,7.5023;-4.228,1.4889,8.4453;-4.2516,1.8706,6.696;-4.8106,-.1543,7.1929;-5.059,-.9865,8.1171;-5.2277,-.3644,6.1829;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262819376633</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">0.000736642725 0.000152634606 0.030955371136 0.008431817826</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">-0.109954207 -0.000040911 0.000124827 0.000211418 0.000267085 0.000415371 0.000606237 0.000655761 0.001112513 0.001351733 0.001509285 0.002229273 0.002690050 0.003028127 0.003338115 0.004759280 0.004982647 0.005907193 0.006179813 0.008461839 0.009064597 0.010418517 0.012049952 0.015243267 0.017911322 0.019057446 0.020374619 0.022419484 0.023834668 0.027864182 0.032386011 0.033062042 0.033728882 0.036616763 0.040348104 0.041958618 0.043302619 0.046366451 0.047952897 0.050178456 0.050617754 0.051509487 0.052837470 0.053204570 0.054375937 0.055247255 0.057036392 0.059225621 0.062009965 0.062917592 0.067746769 0.069428591 0.071342232 0.074391735 0.076711361 0.077400273 0.078281954 0.080616436 0.081580416 0.085707180 0.092629021 0.092892570 0.099598369 0.103205113 0.107426569 0.109922117 0.111224693 0.112202216 0.113864161 0.120821020 0.122161343 0.132403321 0.136314168 0.138042977 0.140645575 0.142469096 0.148151190 0.153165272 0.164487983 0.166607477 0.169917927 0.170429971 0.174210099 0.178557953 0.193379490 0.207216905 0.210917203 0.214096382 0.228518913 0.242173503 0.256366484 0.264972772 0.290372118 0.301219207 0.357732175 0.368837684 0.405163850 0.435867707 0.460437781 0.512463829 0.540265742 0.568149365 0.600906511 0.615438999 0.648560337 0.698340946 0.746015898 0.752242864 0.753323801 0.767094776 0.772357756 0.783977297 0.790254638 0.792664356 0.797036202 0.798776819 0.809987707 0.819661262 0.824575273 0.828721859 0.847109926 0.863214787 0.863972846 0.867862352 0.879817994 0.894990902 0.899691448 0.916829962 0.918305686 0.921891522 0.930952106 0.938482085 1.041688532 1.087443731 1.274487088</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.85520595" y3="0.21118401" z3="2.80572886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.66427692" y3="-0.41321305" z3="1.91555511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.96212002" y3="0.15435915" z3="3.45107438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.94658307" y3="1.2573671" z3="2.4682093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11868457" y3="-0.23909182" z3="3.53560902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.99583825" y3="-0.03445206" z3="2.8967615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.25563422" y3="0.37978871" z3="4.43906761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14663522" y3="-1.72797312" z3="3.89910735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.0966889" y3="-2.31458507" z3="2.96376814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.11597762" y3="-1.9807585" z3="4.36510438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.01425669" y3="-2.22771315" z3="4.81661682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.0366786" y3="-1.89647864" z3="4.42774604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.01938296" y3="-3.32926174" z3="4.80912169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1411732" y3="-1.82021243" z3="6.26201811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17368285" y3="-0.36643157" z3="8.11505437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74776942" y3="-0.93706902" z3="8.86360613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25188121" y3="0.694744" z3="8.40530673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.69191093" y3="-0.76366801" z3="8.17414257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31170121" y3="-0.50632951" z3="9.18130239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.12320331" y3="-0.13704935" z3="7.46196699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41356327" y3="-2.24298517" z3="7.90431508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.65067824" y3="-2.48016142" z3="6.84939823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.10362193" y3="-2.85454585" z3="8.51321846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.02758265" y3="-2.67482508" z3="8.19134545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.10278031" y3="-3.7669595" z3="8.04096647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.25477164" y3="-2.49773746" z3="9.25974558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07806233" y3="-1.97863974" z3="7.32710232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.08510872" y3="-2.3879092" z3="7.51843597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.85944121" y3="-2.11412815" z3="6.25183612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12022038" y3="-0.89353375" z3="7.52549159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71404106" y3="-2.68210084" z3="7.04199018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.35852965" y3="-2.10563813" z3="7.71421321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78866054" y3="-0.55414665" z3="6.74204389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.40026099" y3="0.12974023" z3="5.97585094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.23849299" y3="3.35503587" z3="7.96797056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70630154" y3="3.57530226" z3="8.91028775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2761574" y3="3.71429358" z3="8.07576366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.75885979" y3="3.94509284" z3="7.16658585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.20204739" y3="1.8622156" z3="7.65348661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.70721688" y3="1.29378242" z3="8.45345084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.76763382" y3="1.66476264" z3="6.72370114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.77158729" y3="1.32703057" z3="7.50361725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.22412319" y3="1.4877009" z3="8.44663002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.24977535" y3="1.8743965" z3="6.69836818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80668984" y3="-0.15236257" z3="7.19008193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05368012" y3="-0.98711376" z3="8.11261628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.22424488" y3="-0.3603848" z3="6.17997081">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8552,.2112,2.8057;-2.6643,-.4132,1.9156;-1.9621,.1544,3.4511;-2.9466,1.2574,2.4682;-4.1187,-.2391,3.5356;-4.9958,-.0345,2.8968;-4.2556,.3798,4.4391;-4.1466,-1.728,3.8991;-4.0967,-2.3146,2.9638;-5.116,-1.9808,4.3651;-3.0143,-2.2277,4.8166;-2.0367,-1.8965,4.4277;-3.0194,-3.3293,4.8091;-3.1412,-1.8202,6.262;-2.1737,-.3664,8.1151;-2.7478,-.9371,8.8636;-2.2519,.6947,8.4053;-.6919,-.7637,8.1741;-.3117,-.5063,9.1813;-.1232,-.137,7.462;-.4136,-2.243,7.9043;-.6507,-2.4802,6.8494;-1.1036,-2.8545,8.5132;1.0276,-2.6748,8.1913;1.1028,-3.767,8.041;1.2548,-2.4977,9.2597;2.0781,-1.9786,7.3271;3.0851,-2.3879,7.5184;1.8594,-2.1141,6.2518;2.1202,-.8935,7.5255;-3.714,-2.6821,7.042;-4.3585,-2.1056,7.7142;-2.7887,-.5541,6.742;-2.4003,.1297,5.9759;-6.2385,3.355,7.968;-5.7063,3.5753,8.9103;-7.2762,3.7143,8.0758;-5.7589,3.9451,7.1666;-6.202,1.8622,7.6535;-6.7072,1.2938,8.4535;-6.7676,1.6648,6.7237;-4.7716,1.327,7.5036;-4.2241,1.4877,8.4466;-4.2498,1.8744,6.6984;-4.8067,-.1524,7.1901;-5.0537,-.9871,8.1126;-5.2242,-.3604,6.18;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262818427323</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">0.000816418373 0.000181266405 0.039941068188 0.008433206058</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">-0.109954137 -0.000115695 0.000125593 0.000212059 0.000268175 0.000419150 0.000607085 0.000688569 0.001116986 0.001364796 0.001667537 0.002229320 0.002690007 0.003029574 0.003338099 0.004771988 0.004982684 0.005907110 0.006179854 0.008462632 0.009064548 0.010418538 0.012050055 0.015243401 0.017911561 0.019057380 0.020374840 0.022419466 0.023834590 0.027864175 0.032387373 0.033062100 0.033728971 0.036616746 0.040348140 0.041958660 0.043303153 0.046366420 0.047953034 0.050178433 0.050617771 0.051509501 0.052837637 0.053204492 0.054376333 0.055246025 0.057035526 0.059229184 0.062009874 0.062917721 0.067746687 0.069428740 0.071342335 0.074392650 0.076722375 0.077401004 0.078282185 0.080616730 0.081581088 0.085708478 0.092629041 0.092892770 0.099598315 0.103205141 0.107426600 0.109922224 0.111224820 0.112202312 0.113871016 0.120820967 0.122162704 0.132405096 0.136314502 0.138042997 0.140645570 0.142469230 0.148151226 0.153164478 0.164487964 0.166607512 0.169918218 0.170433215 0.174244166 0.178562910 0.193380313 0.207251175 0.210943612 0.214184094 0.228526942 0.242179562 0.256421247 0.264974002 0.290376866 0.301219184 0.357831736 0.368842091 0.405164196 0.435868251 0.460467024 0.512465069 0.540265729 0.568153758 0.600906739 0.615439064 0.648568035 0.698350110 0.746016186 0.752242820 0.753323963 0.767095201 0.772358670 0.783979000 0.790258062 0.792664431 0.797044853 0.798808928 0.809990481 0.819661228 0.824575279 0.828722193 0.847141172 0.863215198 0.863973820 0.867864609 0.879872189 0.894991336 0.899693078 0.916862084 0.918306677 0.921910900 0.930953994 0.938482161 1.041688720 1.087444788 1.274488835</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.87299739" y3="0.21074608" z3="2.78237486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.70028854" y3="-0.40874395" z3="1.8822081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.96568663" y3="0.14762405" z3="3.41113331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.97014089" y3="1.25964297" z3="2.45384452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.12510702" y3="-0.24118308" z3="3.53332132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.01409809" y3="-0.03781161" z3="2.90805713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.2485433" y3="0.37789619" z3="4.4401273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14396849" y3="-1.7299811" z3="3.89765635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.09456945" y3="-2.31722534" z3="2.96266495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.10998227" y3="-1.98751067" z3="4.36771843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.00588324" y3="-2.22191347" z3="4.81221367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.03150854" y3="-1.88273611" z3="4.42257458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.00234067" y3="-3.32352638" z3="4.80403506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.13509524" y3="-1.81611399" z3="6.25772626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1707603" y3="-0.36285538" z3="8.11314343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74746126" y3="-0.9315497" z3="8.86121211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2471885" y3="0.69877917" z3="8.40221648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.68997095" y3="-0.76320845" z3="8.17551133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31134219" y3="-0.50551991" z3="9.18319149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1183595" y3="-0.13862464" z3="7.46383577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41418282" y3="-2.24344749" z3="7.90809006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.64696244" y3="-2.48105063" z3="6.852423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.10833553" y3="-2.85286006" z3="8.5142772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.02437885" y3="-2.67856931" z3="8.20182851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.09774456" y3="-3.77080042" z3="8.051478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24684032" y3="-2.5022614" z3="9.27116839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.08031116" y3="-1.98445891" z3="7.3429626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.08530748" y3="-2.3960967" z3="7.53859078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.86625601" y3="-2.11889174" z3="6.26690899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12410041" y3="-0.89959416" z3="7.54210228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70865397" y3="-2.67917453" z3="7.03567475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.3543616" y3="-2.103783" z3="7.70812617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78424451" y3="-0.54998445" z3="6.73927717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.39524895" y3="0.1346052" z3="5.97395794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.23846796" y3="3.35323548" z3="7.9755671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70620373" y3="3.57097876" z3="8.91840768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27648291" y3="3.71093863" z3="8.08502191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.75985341" y3="3.94653757" z3="7.17597397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.20047002" y3="1.86151088" z3="7.65614237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.70455012" y3="1.28999037" z3="8.4545855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.76635319" y3="1.6664154" z3="6.72607138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.76948199" y3="1.32836735" z3="7.5038171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.22156404" y3="1.4878178" z3="8.44668359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.24897849" y3="1.87799872" z3="6.69930125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80292506" y3="-0.15033113" z3="7.18729221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04979295" y3="-0.98697884" z3="8.10810529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.22001669" y3="-0.35696077" z3="6.17675017">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.873,.2107,2.7824;-2.7003,-.4087,1.8822;-1.9657,.1476,3.4111;-2.9701,1.2596,2.4538;-4.1251,-.2412,3.5333;-5.0141,-.0378,2.9081;-4.2485,.3779,4.4401;-4.144,-1.73,3.8977;-4.0946,-2.3172,2.9627;-5.11,-1.9875,4.3677;-3.0059,-2.2219,4.8122;-2.0315,-1.8827,4.4226;-3.0023,-3.3235,4.804;-3.1351,-1.8161,6.2577;-2.1708,-.3629,8.1131;-2.7475,-.9315,8.8612;-2.2472,.6988,8.4022;-.69,-.7632,8.1755;-.3113,-.5055,9.1832;-.1184,-.1386,7.4638;-.4142,-2.2434,7.9081;-.647,-2.4811,6.8524;-1.1083,-2.8529,8.5143;1.0244,-2.6786,8.2018;1.0977,-3.7708,8.0515;1.2468,-2.5023,9.2712;2.0803,-1.9845,7.343;3.0853,-2.3961,7.5386;1.8663,-2.1189,6.2669;2.1241,-.8996,7.5421;-3.7087,-2.6792,7.0357;-4.3544,-2.1038,7.7081;-2.7842,-.55,6.7393;-2.3952,.1346,5.974;-6.2385,3.3532,7.9756;-5.7062,3.571,8.9184;-7.2765,3.7109,8.085;-5.7599,3.9465,7.176;-6.2005,1.8615,7.6561;-6.7046,1.29,8.4546;-6.7664,1.6664,6.7261;-4.7695,1.3284,7.5038;-4.2216,1.4878,8.4467;-4.249,1.878,6.6993;-4.8029,-.1503,7.1873;-5.0498,-.987,8.1081;-5.22,-.357,6.1768;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262814515149</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">0.001339267194 0.000271392963 0.026127434156 0.008424107533</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">-0.109953982 -0.000175691 0.000125070 0.000212031 0.000269175 0.000420677 0.000607856 0.000698278 0.001117739 0.001366666 0.001890700 0.002229328 0.002690404 0.003033214 0.003338228 0.004786355 0.004983953 0.005907049 0.006180134 0.008462832 0.009064537 0.010418991 0.012050566 0.015243414 0.017912495 0.019057469 0.020375253 0.022419483 0.023834518 0.027864169 0.032393025 0.033062143 0.033729274 0.036616722 0.040348670 0.041958899 0.043303434 0.046366587 0.047953054 0.050178400 0.050617584 0.051509462 0.052837844 0.053204436 0.054376123 0.055244407 0.057035271 0.059242180 0.062010531 0.062918983 0.067747032 0.069428990 0.071342279 0.074392963 0.076756548 0.077402460 0.078282712 0.080617056 0.081581361 0.085708862 0.092629124 0.092892801 0.099598681 0.103205142 0.107427036 0.109922601 0.111224999 0.112202496 0.113878212 0.120820831 0.122164986 0.132408979 0.136315418 0.138043071 0.140646451 0.142470599 0.148151749 0.153167653 0.164488771 0.166607813 0.169918723 0.170437399 0.174311948 0.178576042 0.193380748 0.207303016 0.211002694 0.214393604 0.228529127 0.242188637 0.256520461 0.264981762 0.290389573 0.301220361 0.358050337 0.368856419 0.405164319 0.435870676 0.460512392 0.512469183 0.540265771 0.568162956 0.600907033 0.615439147 0.648570676 0.698355037 0.746016311 0.752243310 0.753324073 0.767095466 0.772359134 0.783980130 0.790260832 0.792664514 0.797057525 0.798854257 0.809991870 0.819661181 0.824575259 0.828722388 0.847205592 0.863215197 0.863975178 0.867871743 0.880001111 0.894992059 0.899695679 0.916908308 0.918309470 0.921915223 0.930954186 0.938482360 1.041689077 1.087445302 1.274491349</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.89185779" y3="0.21076633" z3="2.76599741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.71647693" y3="-0.41499323" z3="1.87375995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.98540919" y3="0.160972" z3="3.39263351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99623694" y3="1.25557168" z3="2.42792769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13679167" y3="-0.24479076" z3="3.52373542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.02828729" y3="-0.04919785" z3="2.90223826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.25876821" y3="0.37755078" z3="4.42712026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14624755" y3="-1.73208113" z3="3.89479713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.1000786" y3="-2.3230626" z3="2.96181946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.10803124" y3="-1.99251566" z3="4.37244532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.99962813" y3="-2.2138979" z3="4.80459986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.02961493" y3="-1.86581071" z3="4.41147489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.98619932" y3="-3.31546844" z3="4.79607214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.12807687" y3="-1.81043621" z3="6.25109579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1663393" y3="-0.35789998" z3="8.10893895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74584662" y3="-0.92410989" z3="8.85678601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24029458" y3="0.70430316" z3="8.39656278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.68677922" y3="-0.76216172" z3="8.17487619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.30978087" y3="-0.50351455" z3="9.18291873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1118384" y3="-0.1404893" z3="7.46334509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41421019" y3="-2.2437043" z3="7.91113282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.64184705" y3="-2.48216852" z3="6.85445769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.11367187" y3="-2.85004681" z3="8.51440897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0214055" y3="-2.68290233" z3="8.21414917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.09261869" y3="-3.77543438" z3="8.06498115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23744347" y3="-2.50663236" z3="9.28493508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.08511883" y3="-1.99235688" z3="7.36176984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.08780395" y3="-2.40664182" z3="7.56471821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.87811589" y3="-2.12700554" z3="6.28420469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13041352" y3="-0.90747159" z3="7.56041755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70044021" y3="-2.67540598" z3="7.02779035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34767884" y3="-2.10162131" z3="7.70077726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77882571" y3="-0.54457271" z3="6.73454077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.39138455" y3="0.14173662" z3="5.96987951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.23771483" y3="3.35056536" z3="7.98573236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70486629" y3="3.56522734" z3="8.92894689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27615992" y3="3.70620283" z3="8.09767945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.76078968" y3="3.94784219" z3="7.18810769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.19777161" y3="1.8602393" z3="7.66021745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.70017387" y3="1.28472077" z3="8.45683387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.76417662" y3="1.66796569" z3="6.72988642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.76616285" y3="1.32979648" z3="7.50455645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.21758768" y3="1.48682756" z3="8.44748335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.24714705" y3="1.88279766" z3="6.70137208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79811897" y3="-0.14791896" z3="7.18327203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0444499" y3="-0.98735235" z3="8.10188959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21464253" y3="-0.35208267" z3="6.17206632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8919,.2108,2.766;-2.7165,-.415,1.8738;-1.9854,.161,3.3926;-2.9962,1.2556,2.4279;-4.1368,-.2448,3.5237;-5.0283,-.0492,2.9022;-4.2588,.3776,4.4271;-4.1462,-1.7321,3.8948;-4.1001,-2.3231,2.9618;-5.108,-1.9925,4.3724;-2.9996,-2.2139,4.8046;-2.0296,-1.8658,4.4115;-2.9862,-3.3155,4.7961;-3.1281,-1.8104,6.2511;-2.1663,-.3579,8.1089;-2.7458,-.9241,8.8568;-2.2403,.7043,8.3966;-.6868,-.7622,8.1749;-.3098,-.5035,9.1829;-.1118,-.1405,7.4633;-.4142,-2.2437,7.9111;-.6418,-2.4822,6.8545;-1.1137,-2.85,8.5144;1.0214,-2.6829,8.2141;1.0926,-3.7754,8.065;1.2374,-2.5066,9.2849;2.0851,-1.9924,7.3618;3.0878,-2.4066,7.5647;1.8781,-2.127,6.2842;2.1304,-.9075,7.5604;-3.7004,-2.6754,7.0278;-4.3477,-2.1016,7.7008;-2.7788,-.5446,6.7345;-2.3914,.1417,5.9699;-6.2377,3.3506,7.9857;-5.7049,3.5652,8.9289;-7.2762,3.7062,8.0977;-5.7608,3.9478,7.1881;-6.1978,1.8602,7.6602;-6.7002,1.2847,8.4568;-6.7642,1.668,6.7299;-4.7662,1.3298,7.5046;-4.2176,1.4868,8.4475;-4.2471,1.8828,6.7014;-4.7981,-.1479,7.1833;-5.0444,-.9874,8.1019;-5.2146,-.3521,6.1721;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262811542413</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">0.001067401710 0.000207438677 0.026566105225 0.008428809949</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">-0.109953879 -0.000139349 0.000124865 0.000212607 0.000269705 0.000421876 0.000607718 0.000699973 0.001117715 0.001366772 0.002056745 0.002229573 0.002691453 0.003039372 0.003338468 0.004799482 0.004990159 0.005906933 0.006180086 0.008462699 0.009064649 0.010419110 0.012050403 0.015243445 0.017912711 0.019057568 0.020376255 0.022419373 0.023834455 0.027864184 0.032409320 0.033062176 0.033730080 0.036616714 0.040349597 0.041959202 0.043304260 0.046366760 0.047953484 0.050178411 0.050617624 0.051509390 0.052839531 0.053203953 0.054377023 0.055242531 0.057035329 0.059257963 0.062011436 0.062919518 0.067746990 0.069429714 0.071342181 0.074394002 0.076798908 0.077404528 0.078283119 0.080617258 0.081582373 0.085711255 0.092629217 0.092892742 0.099598629 0.103205165 0.107426635 0.109922822 0.111225310 0.112202632 0.113889125 0.120821458 0.122168749 0.132412717 0.136316298 0.138043132 0.140646639 0.142471196 0.148151810 0.153166165 0.164489636 0.166609941 0.169920005 0.170441727 0.174400296 0.178588906 0.193380994 0.207336094 0.211037204 0.214526444 0.228534787 0.242197096 0.256575117 0.264984587 0.290393555 0.301221008 0.358277585 0.368871557 0.405164367 0.435874092 0.460578289 0.512471960 0.540265717 0.568171055 0.600908465 0.615439138 0.648585189 0.698375560 0.746016324 0.752243251 0.753324086 0.767097194 0.772368424 0.783980718 0.790263749 0.792664632 0.797068031 0.798891394 0.810002874 0.819661209 0.824575227 0.828723292 0.847269565 0.863215414 0.863975684 0.867875780 0.880108448 0.894993664 0.899702196 0.916966032 0.918311992 0.921923998 0.930955062 0.938483224 1.041689322 1.087445513 1.274492186</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.87250347" y3="0.21058903" z3="2.78504953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.69307503" y3="-0.41266512" z3="1.89089971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97040837" y3="0.15363423" z3="3.41863663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.96967083" y3="1.25727716" z3="2.45050412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.12606813" y3="-0.24150801" z3="3.53112115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.01178741" y3="-0.04002578" z3="2.90263671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.25329643" y3="0.37870248" z3="4.43560744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14530526" y3="-1.72979037" z3="3.897388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.09691052" y3="-2.31813284" z3="2.96294506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.11111449" y3="-1.9863645" z3="4.36856884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.00653956" y3="-2.22125737" z3="4.81145312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.03243107" y3="-1.88199715" z3="4.42109631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.00284405" y3="-3.32279051" z3="4.80328702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1348657" y3="-1.81569708" z3="6.25728892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17054696" y3="-0.36266981" z3="8.11294047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74732554" y3="-0.93138768" z3="8.86091378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2469056" y3="0.69893079" z3="8.40210819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.68981307" y3="-0.7631018" z3="8.17544767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31122968" y3="-0.50525462" z3="9.18308602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.11814141" y3="-0.13868463" z3="7.46371666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41411117" y3="-2.24339332" z3="7.90831523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.64732312" y3="-2.48124752" z3="6.85277069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.10809709" y3="-2.85260158" z3="8.51493345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.02458623" y3="-2.67845577" z3="8.20186534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.09789466" y3="-3.77075666" z3="8.05209548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24731052" y3="-2.50159616" z3="9.2711032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0804568" y3="-1.9849296" z3="7.34237838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.0855374" y3="-2.39650634" z3="7.53823362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.86633705" y3="-2.12004683" z3="6.26634779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12427193" y3="-0.89995492" z3="7.54083123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.7080151" y3="-2.67894617" z3="7.03540094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.35389225" y3="-2.10365945" z3="7.70781495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78394945" y3="-0.54972245" z3="6.73907081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.39543793" y3="0.13518804" z3="5.97377715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.23840815" y3="3.35292415" z3="7.97617303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70607805" y3="3.57050577" z3="8.91900036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27646646" y3="3.7104091" z3="8.08581451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.75997028" y3="3.94647272" z3="7.17668633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.20019886" y3="1.86132375" z3="7.65637542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.70413957" y3="1.2894987" z3="8.45466434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.76605333" y3="1.66635511" z3="6.72627325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.76916623" y3="1.32842387" z3="7.50389533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.22128128" y3="1.48750265" z3="8.44686889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.248645" y3="1.87839196" z3="6.69962077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80266815" y3="-0.15017192" z3="7.18681331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0496819" y3="-0.98705247" z3="8.10743475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21951272" y3="-0.35642381" z3="6.17609794">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8725,.2106,2.785;-2.6931,-.4127,1.8909;-1.9704,.1536,3.4186;-2.9697,1.2573,2.4505;-4.1261,-.2415,3.5311;-5.0118,-.04,2.9026;-4.2533,.3787,4.4356;-4.1453,-1.7298,3.8974;-4.0969,-2.3181,2.9629;-5.1111,-1.9864,4.3686;-3.0065,-2.2213,4.8115;-2.0324,-1.882,4.4211;-3.0028,-3.3228,4.8033;-3.1349,-1.8157,6.2573;-2.1705,-.3627,8.1129;-2.7473,-.9314,8.8609;-2.2469,.6989,8.4021;-.6898,-.7631,8.1754;-.3112,-.5053,9.1831;-.1181,-.1387,7.4637;-.4141,-2.2434,7.9083;-.6473,-2.4812,6.8528;-1.1081,-2.8526,8.5149;1.0246,-2.6785,8.2019;1.0979,-3.7708,8.0521;1.2473,-2.5016,9.2711;2.0805,-1.9849,7.3424;3.0855,-2.3965,7.5382;1.8663,-2.12,6.2663;2.1243,-.9,7.5408;-3.708,-2.6789,7.0354;-4.3539,-2.1037,7.7078;-2.7839,-.5497,6.7391;-2.3954,.1352,5.9738;-6.2384,3.3529,7.9762;-5.7061,3.5705,8.919;-7.2765,3.7104,8.0858;-5.76,3.9465,7.1767;-6.2002,1.8613,7.6564;-6.7041,1.2895,8.4547;-6.7661,1.6664,6.7263;-4.7692,1.3284,7.5039;-4.2213,1.4875,8.4469;-4.2486,1.8784,6.6996;-4.8027,-.1502,7.1868;-5.0497,-.9871,8.1074;-5.2195,-.3564,6.1761;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262818726635</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">0.000313483094 0.000064265834 0.026400947973 0.008396182797</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">-0.109954325 0.000041451 0.000066527 0.000207988 0.000222661 0.000409719 0.000568231 0.000652426 0.001093388 0.001352839 0.001461133 0.002229746 0.002691280 0.003049711 0.003338179 0.004848536 0.005001583 0.005907780 0.006178386 0.008462674 0.009065068 0.010423679 0.012047080 0.015244042 0.017918679 0.019058123 0.020379567 0.022419191 0.023834950 0.027864225 0.032474324 0.033062306 0.033733925 0.036616772 0.040351057 0.041959574 0.043307249 0.046367201 0.047955318 0.050178523 0.050617795 0.051509525 0.052843789 0.053203949 0.054377771 0.055242493 0.057038396 0.059324975 0.062018073 0.062920226 0.067748444 0.069431331 0.071342296 0.074398652 0.076975197 0.077419101 0.078286486 0.080619752 0.081585143 0.085719067 0.092629071 0.092892412 0.099599941 0.103205172 0.107424938 0.109923068 0.111226105 0.112202743 0.113924153 0.120822989 0.122177549 0.132435677 0.136326753 0.138045642 0.140646263 0.142472754 0.148151619 0.153185510 0.164492722 0.166620261 0.169926302 0.170453183 0.174714027 0.178632088 0.193382075 0.207427322 0.211163983 0.215335704 0.228545771 0.242228090 0.256841839 0.265004909 0.290426149 0.301238060 0.359087325 0.368955443 0.405164450 0.435884692 0.460843637 0.512487339 0.540265745 0.568213444 0.600916526 0.615439517 0.648615912 0.698442088 0.746016397 0.752245285 0.753324191 0.767101051 0.772403463 0.783982321 0.790273286 0.792666434 0.797106619 0.799034401 0.810037700 0.819661336 0.824575380 0.828726012 0.847453659 0.863219717 0.863977311 0.867882696 0.880506322 0.895009877 0.899712886 0.917159509 0.918315811 0.921938149 0.930955923 0.938484053 1.041691034 1.087451190 1.274493899</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.85471844" y3="0.21013848" z3="2.80242675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.67402678" y3="-0.4099234" z3="1.90590167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.95638897" y3="0.14399871" z3="3.44115353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.94326989" y3="1.25917389" z3="2.47256296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11581684" y3="-0.23734089" z3="3.53916566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.99662077" y3="-0.02900359" z3="2.90553097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24560279" y3="0.38073834" z3="4.44497842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14567378" y3="-1.7266421" z3="3.90083786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.09657473" y3="-2.31251645" z3="2.96483816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.11527958" y3="-1.97866227" z3="4.36677689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.01400048" y3="-2.22837705" z3="4.81829656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.0358487" y3="-1.89769249" z3="4.43038113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.02001944" y3="-3.32995891" z3="4.80997099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.14179923" y3="-1.82142148" z3="6.26379914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17503531" y3="-0.36893402" z3="8.11811801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74897738" y3="-0.94105363" z3="8.86560271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25433864" y3="0.69175689" z3="8.40975319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.69297764" y3="-0.76491373" z3="8.17716377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31330805" y3="-0.50919804" z3="9.18492713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.12454681" y3="-0.13644215" z3="7.46640346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41341625" y3="-2.24340072" z3="7.90451257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.65134847" y3="-2.4790128" z3="6.84947568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.10221766" y3="-2.8567062" z3="8.51304984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.02844998" y3="-2.67419688" z3="8.1890579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.10445525" y3="-3.76594063" z3="8.03684931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2569055" y3="-2.49853738" z3="9.25733212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0770416" y3="-1.97567379" z3="7.32452119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.08466168" y3="-2.38432996" z3="7.5136348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.85689481" y3="-2.10954642" z3="6.24947878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11863845" y3="-0.89094887" z3="7.52463366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71606241" y3="-2.68305137" z3="7.04298511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.36058345" y3="-2.10622803" z3="7.71492668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78895765" y3="-0.55562191" z3="6.74452015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.39889061" y3="0.12807591" z3="5.97899709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.23837491" y3="3.35561707" z3="7.96445508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70685312" y3="3.5768444" z3="8.90688071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27600733" y3="3.71529552" z3="8.07109958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.75799" y3="3.94459983" z3="7.16272187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.20210674" y3="1.8624502" z3="7.65168882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.7080805" y3="1.29507495" z3="8.45190571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.76702944" y3="1.66414772" z3="6.72172596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.77170517" y3="1.32665831" z3="7.50338914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.22498698" y3="1.48777549" z3="8.4467025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.24905897" y3="1.87334299" z3="6.69822604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80696175" y3="-0.15286193" z3="7.19059923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0551165" y3="-0.98719282" z3="8.11313574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.22395915" y3="-0.3610215" z3="6.18025758">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8547,.2101,2.8024;-2.674,-.4099,1.9059;-1.9564,.144,3.4412;-2.9433,1.2592,2.4726;-4.1158,-.2373,3.5392;-4.9966,-.029,2.9055;-4.2456,.3807,4.445;-4.1457,-1.7266,3.9008;-4.0966,-2.3125,2.9648;-5.1153,-1.9787,4.3668;-3.014,-2.2284,4.8183;-2.0358,-1.8977,4.4304;-3.02,-3.33,4.81;-3.1418,-1.8214,6.2638;-2.175,-.3689,8.1181;-2.749,-.9411,8.8656;-2.2543,.6918,8.4098;-.693,-.7649,8.1772;-.3133,-.5092,9.1849;-.1245,-.1364,7.4664;-.4134,-2.2434,7.9045;-.6513,-2.479,6.8495;-1.1022,-2.8567,8.513;1.0284,-2.6742,8.1891;1.1045,-3.7659,8.0368;1.2569,-2.4985,9.2573;2.077,-1.9757,7.3245;3.0847,-2.3843,7.5136;1.8569,-2.1095,6.2495;2.1186,-.8909,7.5246;-3.7161,-2.6831,7.043;-4.3606,-2.1062,7.7149;-2.789,-.5556,6.7445;-2.3989,.1281,5.979;-6.2384,3.3556,7.9645;-5.7069,3.5768,8.9069;-7.276,3.7153,8.0711;-5.758,3.9446,7.1627;-6.2021,1.8625,7.6517;-6.7081,1.2951,8.4519;-6.767,1.6641,6.7217;-4.7717,1.3267,7.5034;-4.225,1.4878,8.4467;-4.2491,1.8733,6.6982;-4.807,-.1529,7.1906;-5.0551,-.9872,8.1131;-5.224,-.361,6.1803;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262821049169</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">0.000180447741 0.000037848992 0.014592779902 0.003698238320</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002493796805 0.001662531204</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.109954792 0.000062738 0.000138103 0.000194251 0.000260893 0.000389183 0.000541968 0.000615076 0.001096898 0.001272671 0.001399406 0.002228530 0.002691472 0.003037471 0.003338378 0.004794209 0.005000161 0.005907131 0.006178190 0.008462365 0.009065144 0.010423882 0.012047253 0.015244166 0.017917238 0.019058426 0.020378796 0.022419362 0.023834915 0.027864207 0.032457493 0.033062518 0.033732304 0.036616620 0.040350861 0.041959522 0.043306625 0.046367304 0.047955679 0.050178505 0.050617619 0.051509552 0.052841345 0.053204544 0.054374590 0.055239304 0.057039000 0.059323814 0.062018214 0.062919901 0.067748526 0.069431024 0.071342559 0.074395396 0.076966967 0.077413211 0.078286557 0.080619583 0.081584574 0.085714946 0.092628500 0.092891165 0.099599890 0.103205146 0.107422501 0.109922884 0.111226113 0.112202768 0.113917351 0.120821655 0.122177096 0.132428215 0.136323139 0.138042436 0.140645439 0.142472420 0.148151272 0.153183969 0.164490696 0.166613689 0.169923994 0.170453489 0.174685503 0.178629457 0.193382308 0.207434210 0.211166278 0.215333258 0.228548040 0.242230363 0.256857832 0.265005665 0.290426828 0.301235813 0.359045863 0.368948620 0.405164065 0.435883979 0.460789041 0.512484903 0.540265448 0.568206043 0.600909906 0.615438607 0.648604858 0.698409310 0.746016265 0.752244047 0.753323751 0.767097615 0.772360272 0.783982340 0.790273073 0.792664981 0.797104988 0.799030470 0.810012188 0.819660083 0.824575161 0.828722604 0.847452109 0.863216347 0.863977173 0.867879430 0.880501806 0.895004388 0.899710899 0.917148399 0.918312205 0.921938948 0.930953973 0.938483580 1.041690750 1.087431518 1.274468765</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="-2.84626918" y3="0.20974459" z3="2.8098583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.66042492" y3="-0.41165329" z3="1.91532059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.95138388" y3="0.14492251" z3="3.45353986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.93333083" y3="1.25815852" z3="2.47778874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11134894" y3="-0.23708674" z3="3.5399477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.98866959" y3="-0.02823158" z3="2.90179646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24572721" y3="0.38092006" z3="4.44501074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14396152" y3="-1.72641767" z3="3.90099353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.09331952" y3="-2.31191871" z3="2.96495195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.11498938" y3="-1.97728608" z3="4.36433502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.01518334" y3="-2.2303029" z3="4.82053418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.03578319" y3="-1.90219861" z3="4.43382006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.02388298" y3="-3.33178845" z3="4.81267769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.14357636" y3="-1.82242279" z3="6.26565457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17660177" y3="-0.36942922" z3="8.11936117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.75004684" y3="-0.94189474" z3="8.86699055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25646757" y3="0.69124562" z3="8.41098873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.69423235" y3="-0.76456206" z3="8.17785666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31391297" y3="-0.50767566" z3="9.1850756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.12682876" y3="-0.1364184" z3="7.46597464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41397148" y3="-2.24318298" z3="7.90643723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.65592528" y3="-2.48077553" z3="6.85282763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.09956976" y3="-2.85624043" z3="8.51870577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0294146" y3="-2.67198931" z3="8.18555528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.10565069" y3="-3.76419124" z3="8.03626259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26276378" y3="-2.49290749" z3="9.25211921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07314076" y3="-1.9753423" z3="7.3138725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.08183065" y3="-2.38288656" z3="7.49904202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.84773293" y3="-2.11253149" z3="6.24044129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11504728" y3="-0.88994281" z3="7.51056323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71819539" y3="-2.68355342" z3="7.04518185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.36272045" y3="-2.10634748" z3="7.71652396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.79045673" y3="-0.55655904" z3="6.74577866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.40013966" y3="0.12671249" z3="5.98001314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.2395568" y3="3.3559225" z3="7.96402146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70878698" y3="3.57662427" z3="8.90702614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27718718" y3="3.71578205" z3="8.0698991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.75836055" y3="3.94513328" z3="7.16296377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-6.2034175" y3="1.86287674" z3="7.65070566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.71013982" y3="1.29535478" z3="8.45032094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.76768677" y3="1.66504427" z3="6.72021224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.77306589" y3="1.32671659" z3="7.50338953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.22689138" y3="1.48789971" z3="8.44701978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.24978168" y3="1.87303427" z3="6.69840678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80867339" y3="-0.15289584" z3="7.19110243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05735145" y3="-0.98676002" z3="8.11386331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2252455" y3="-0.36136217" z3="6.18061959">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8463,.2097,2.8099;-2.6604,-.4117,1.9153;-1.9514,.1449,3.4535;-2.9333,1.2582,2.4778;-4.1113,-.2371,3.5399;-4.9887,-.0282,2.9018;-4.2457,.3809,4.445;-4.144,-1.7264,3.901;-4.0933,-2.3119,2.965;-5.115,-1.9773,4.3643;-3.0152,-2.2303,4.8205;-2.0358,-1.9022,4.4338;-3.0239,-3.3318,4.8127;-3.1436,-1.8224,6.2657;-2.1766,-.3694,8.1194;-2.75,-.9419,8.867;-2.2565,.6912,8.411;-.6942,-.7646,8.1779;-.3139,-.5077,9.1851;-.1268,-.1364,7.466;-.414,-2.2432,7.9064;-.6559,-2.4808,6.8528;-1.0996,-2.8562,8.5187;1.0294,-2.672,8.1856;1.1057,-3.7642,8.0363;1.2628,-2.4929,9.2521;2.0731,-1.9753,7.3139;3.0818,-2.3829,7.499;1.8477,-2.1125,6.2404;2.115,-.8899,7.5106;-3.7182,-2.6836,7.0452;-4.3627,-2.1063,7.7165;-2.7905,-.5566,6.7458;-2.4001,.1267,5.98;-6.2396,3.3559,7.964;-5.7088,3.5766,8.907;-7.2772,3.7158,8.0699;-5.7584,3.9451,7.163;-6.2034,1.8629,7.6507;-6.7101,1.2954,8.4503;-6.7677,1.665,6.7202;-4.7731,1.3267,7.5034;-4.2269,1.4879,8.447;-4.2498,1.873,6.6984;-4.8087,-.1529,7.1911;-5.0574,-.9868,8.1139;-5.2252,-.3614,6.1806;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.262821349559</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">-715.11085509 24.93676853 30.82364309 40.31334084 43.12901465 61.12758133 73.83702067 76.00778919 100.69137554 109.46045039 125.26033147 139.41575207 152.43808773 177.05371922 196.42464711 204.76627572 222.20905495 255.83025098 256.77344176 263.04811995 295.92372969 315.38177302 321.64571497 354.11678197 395.15723908 425.92867820 439.50131570 462.86926884 500.40537280 550.35115601 568.40050038 631.26299262 738.31452589 754.77622707 766.95580512 770.15529818 798.56652349 814.36393307 835.43333373 881.24930267 890.54730029 895.64440717 909.02997539 923.47598051 934.53198595 945.29689459 957.70102503 970.98163503 1001.71284386 1007.73384450 1026.40563882 1037.25781837 1077.64840285 1081.22030714 1096.21270249 1104.80875788 1116.79135008 1124.40721399 1135.16431943 1138.12628676 1141.59933947 1157.83509310 1178.69656612 1206.87813768 1218.83662865 1254.68102802 1261.25568110 1273.99042490 1277.45969643 1289.58787706 1313.86240988 1321.45642196 1329.40138103 1331.91245616 1335.78029206 1352.95615419 1372.82260027 1378.33705456 1390.48633105 1391.84880738 1394.95107048 1406.93615417 1414.55422049 1426.77910539 1427.45753373 1430.72090942 1433.82279363 1470.34469900 1475.10318004 1476.29432658 1482.89940804 1486.78699129 1487.80470266 1488.75510880 1490.80879136 1491.72357378 1493.78938186 1496.51711224 1499.97475016 1501.83687525 1503.63531504 1505.74402136 1532.33494687 1639.72520338 1682.66954244 1970.66362875 2982.34749157 3023.14328605 3028.40005007 3028.64018097 3029.65565027 3030.84239910 3032.97866076 3039.45809735 3040.56503898 3052.50077443 3053.61202368 3061.62146310 3070.69046934 3072.23427014 3081.89010411 3092.68503661 3093.69014825 3096.37874887 3103.13863461 3117.79752912 3119.86873061 3123.22479909 3123.67931338 3127.07366263 3127.30126290 3128.13312570 3132.25973370 3133.76256840 3154.83432260</array>
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                        </atom>
                        <atom elementType="H" id="a3" x3="-0.18404369" y3="2.79887024" z3="-2.06748308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="1.31364816" y3="3.48189932" z3="-2.73531154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="1.46917222" y3="2.93846621" z3="-0.63004209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="2.38883589" y3="3.54101002" z3="-0.52183538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="1.80895415" y3="1.90683132" z3="-0.82855336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="0.71190396" y3="3.00411505" z3="0.7010324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.4633578" y3="4.06107043" z3="0.90747864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="1.37443" y3="2.68126629" z3="1.5240411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.59933489" y3="2.19915316" z3="0.78030749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.23749088" y3="2.42672147" z3="-0.08997664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.14620851" y3="2.51068551" z3="1.68434547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.42250362" y3="0.70677413" z3="0.89326519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.6984896" y3="-1.52519809" z3="-0.3002967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.56663465" y3="-2.05385901" z3="0.65815915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.12344199" y3="-2.09302636" z3="-1.05086156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.17565465" y3="-1.55293415" z3="-0.71765136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.46947936" y3="-2.61104698" z3="-0.85617112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.2777013" y3="-1.07359621" z3="-1.70916986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-3.13528199" y3="-0.90021272" z3="0.27814209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.94604236" y3="0.18959541" z3="0.31803757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.91460198" y3="-1.28168697" z3="1.29132269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-4.61716486" y3="-1.12829628" z3="-0.03354072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-5.21866861" y3="-0.68818957" z3="0.78224395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-4.8297506" y3="-2.2139473" z3="-0.01773128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-5.07818477" y3="-0.54032469" z3="-1.36630562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-6.16719289" y3="-0.66050087" z3="-1.4984206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-4.85064351" y3="0.53994235" z3="-1.42227178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-4.58607524" y3="-1.03046108" z3="-2.2242858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.43818105" y3="0.227106" z3="2.09703779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="0.34140024" y3="-0.54127693" z3="2.13050687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.13383129" y3="-0.12201087" z3="-0.19641703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.05091115" y3="0.40346485" z3="-1.15693968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="4.68134093" y3="-2.18207759" z3="-1.31809443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="4.2463129" y3="-3.1767576" z3="-1.52069254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="5.74317943" y3="-2.32652335" z3="-1.0553775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="4.64224433" y3="-1.60174498" z3="-2.25729522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="3.92801723" y3="-1.47191822" z3="-0.19700766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="4.0000933" y3="-2.05545717" z3="0.73708046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="4.40212224" y3="-0.49372901" z3="0.00726131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="2.44421738" y3="-1.2604416" z3="-0.52669105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.96591181" y3="-2.24015764" z3="-0.68826113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="2.34775523" y3="-0.66680739" z3="-1.45328701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="1.75914945" y3="-0.55107611" z3="0.62027303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="1.46366687" y3="-1.19342113" z3="1.67324065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="2.10880742" y3="0.49879498" z3="0.73678964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:.6786,3.4474,-1.8339;.292,4.467,-1.6561;-.184,2.7989,-2.0675;1.3136,3.4819,-2.7353;1.4692,2.9385,-.63;2.3888,3.541,-.5218;1.809,1.9068,-.8286;.7119,3.0041,.701;.4634,4.0611,.9075;1.3744,2.6813,1.524;-.5993,2.1992,.7803;-1.2375,2.4267,-.09;-1.1462,2.5107,1.6843;-.4225,.7068,.8933;-.6985,-1.5252,-.3003;-.5666,-2.0539,.6582;-.1234,-2.093,-1.0509;-2.1757,-1.5529,-.7177;-2.4695,-2.611,-.8562;-2.2777,-1.0736,-1.7092;-3.1353,-.9002,.2781;-2.946,.1896,.318;-2.9146,-1.2817,1.2913;-4.6172,-1.1283,-.0335;-5.2187,-.6882,.7822;-4.8298,-2.2139,-.0177;-5.0782,-.5403,-1.3663;-6.1672,-.6605,-1.4984;-4.8506,.5399,-1.4223;-4.5861,-1.0305,-2.2243;-.4382,.2271,2.097;.3414,-.5413,2.1305;-.1338,-.122,-.1964;-.0509,.4035,-1.1569;4.6813,-2.1821,-1.3181;4.2463,-3.1768,-1.5207;5.7432,-2.3265,-1.0554;4.6422,-1.6017,-2.2573;3.928,-1.4719,-.197;4.0001,-2.0555,.7371;4.4021,-.4937,.0073;2.4442,-1.2604,-.5267;1.9659,-2.2402,-.6883;2.3478,-.6668,-1.4533;1.7591,-.5511,.6203;1.4637,-1.1934,1.6732;2.1088,.4988,.7368;</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">-739.262821349559</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430128348679</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832693000880</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">0.448137242996</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451913981273</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810907368286</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">0.000053933924</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">0.000120689826</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379725758687</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.883095590872</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">-739.262821349559</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430128348679</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832693000880</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">0.448137242996</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451913981273</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810907368286</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">0.000053933924</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">0.000120689826</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379725758687</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.883095590872</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-2.84626918" y3="0.20974459" z3="2.8098583">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-2.66042492" y3="-0.41165329" z3="1.91532059">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-1.95138388" y3="0.14492251" z3="3.45353986">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-2.93333083" y3="1.25815852" z3="2.47778874">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-4.11134894" y3="-0.23708674" z3="3.5399477">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-4.98866959" y3="-0.02823158" z3="2.90179646">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-4.24572721" y3="0.38092006" z3="4.44501074">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-4.14396152" y3="-1.72641767" z3="3.90099353">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-4.09331952" y3="-2.31191871" z3="2.96495195">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-5.11498938" y3="-1.97728608" z3="4.36433502">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.01518334" y3="-2.2303029" z3="4.82053418">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-2.03578319" y3="-1.90219861" z3="4.43382006">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.02388298" y3="-3.33178845" z3="4.81267769">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
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