<?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">-1</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="-2.07896405" y3="0.05841258" z3="1.72313323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40118359" y3="-0.80500917" z3="1.58577927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.57704564" y3="0.76966803" z3="2.40149401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.19606548" y3="0.55604517" z3="0.74279851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42615546" y3="-0.39110672" z3="2.28876415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.94324033" y3="-1.01207599" z3="1.53144748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06450068" y3="0.49857284" z3="2.4488092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32982893" y3="-1.17646429" z3="3.59955596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7476263" y3="-2.10403048" z3="3.43785428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.335548" y3="-1.51581445" z3="3.89936769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.72942373" y3="-0.3875994" z3="4.75631311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.22931552" y3="0.59922549" z3="4.86567137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66133559" y3="-0.16323879" z3="4.5749601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86182902" y3="-1.08834789" z3="6.11146065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28802246" y3="-1.04224039" z3="8.56344626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20805821" y3="-1.63319538" z3="8.71888525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23607339" y3="-0.2981989" z3="9.38643624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10235651" y3="-2.01615557" z3="8.70425799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2073116" y3="-2.79472518" z3="7.92530858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.16957975" y3="-2.53461274" z3="9.6829168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26425429" y3="-1.34656183" z3="8.57082878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.39243374" y3="-0.60528055" z3="9.38627232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27572699" y3="-0.77167583" z3="7.62817093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.45662938" y3="-2.3075594" z3="8.57078738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.38228222" y3="-1.73389191" z3="8.37280777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.34618243" y3="-3.01362064" z3="7.72580341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6317262" y3="-3.09837366" z3="9.86692002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71181248" y3="-2.41806257" z3="10.73519501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.77425109" y3="-3.76853724" z3="10.04995883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54403156" y3="-3.721621" z3="9.84041721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44623772" y3="-2.18251373" z3="6.18517328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40477621" y3="-0.33460633" z3="7.23638726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66608047" y3="0.44817348" z3="7.02193317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.99895817" y3="1.82354634" z3="6.57475587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.19881306" y3="2.44904582" z3="6.14802917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.88238333" y3="2.45179064" z3="6.79789968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2890383" y3="1.08714231" z3="5.80264236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48157632" y3="1.11020733" z3="7.82348904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28523934" y3="1.85664427" z3="8.61918583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.27173638" y3="0.4423824" z3="8.22133707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20408892" y3="0.29046743" z3="7.57583268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34368531" y3="-0.35962414" z3="6.69284493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02246351" y3="-0.3769699" z3="8.43518375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.97623702" y3="1.17862711" z3="7.36958598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91816723" y3="1.97141406" z3="6.40991952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.51035364" y3="1.48080499" z3="8.34786686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.079,.0584,1.7231;-1.4012,-.805,1.5858;-1.577,.7697,2.4015;-2.1961,.556,.7428;-3.4262,-.3911,2.2888;-3.9432,-1.0121,1.5314;-4.0645,.4986,2.4488;-3.3298,-1.1765,3.5996;-2.7476,-2.104,3.4379;-4.3355,-1.5158,3.8994;-2.7294,-.3876,4.7563;-3.2293,.5992,4.8657;-1.6613,-.1632,4.575;-2.8618,-1.0883,6.1115;-2.288,-1.0422,8.5634;-3.2081,-1.6332,8.7189;-2.2361,-.2982,9.3864;-1.1024,-2.0162,8.7043;-1.2073,-2.7947,7.9253;-1.1696,-2.5346,9.6829;.2643,-1.3466,8.5708;.3924,-.6053,9.3863;.2757,-.7717,7.6282;1.4566,-2.3076,8.5708;2.3823,-1.7339,8.3728;1.3462,-3.0136,7.7258;1.6317,-3.0984,9.8669;1.7118,-2.4181,10.7352;.7743,-3.7685,10.05;2.544,-3.7216,9.8404;-3.4462,-2.1825,6.1852;-2.4048,-.3346,7.2364;-1.6661,.4482,7.0219;-6.999,1.8235,6.5748;-6.1988,2.449,6.148;-7.8824,2.4518,6.7979;-7.289,1.0871,5.8026;-6.4816,1.1102,7.8235;-6.2852,1.8566,8.6192;-7.2717,.4424,8.2213;-5.2041,.2905,7.5758;-5.3437,-.3596,6.6928;-5.0225,-.377,8.4352;-3.9762,1.1786,7.3696;-3.9182,1.9714,6.4099;-3.5104,1.4808,8.3479;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722091950040</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">0.011208987274 0.001144444301 0.031149357427 0.008512477222</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="132">-0.010147240 0.000053459 0.000060045 0.000072912 0.000114224 0.000119299 0.000387703 0.000795056 0.000975231 0.001101013 0.001360652 0.002010743 0.002312691 0.002912722 0.003601260 0.003884083 0.004574037 0.004875917 0.005730267 0.006812217 0.008666884 0.010089476 0.011411172 0.014693647 0.016205786 0.018684156 0.022439635 0.024129625 0.026697432 0.029682138 0.032439490 0.032889299 0.033074958 0.033487490 0.034141031 0.035526384 0.042941509 0.045878695 0.046626217 0.047284938 0.048567755 0.050605433 0.051777064 0.052484686 0.053004522 0.055353973 0.056990772 0.057716430 0.060166677 0.064910131 0.068608625 0.070566760 0.071724801 0.075122349 0.075519696 0.076902603 0.077390127 0.080435275 0.082090073 0.087816343 0.091201079 0.098281802 0.098620764 0.099697785 0.109803986 0.112126114 0.113025143 0.113781113 0.126825030 0.130813852 0.135436375 0.136518850 0.139091033 0.139981647 0.146916149 0.151068837 0.156786717 0.160586705 0.169714778 0.172560053 0.175544856 0.182110414 0.194125129 0.202736434 0.211140200 0.214586274 0.216620519 0.237479438 0.248690573 0.255449355 0.294147313 0.309297270 0.353350069 0.377636978 0.411117602 0.452747271 0.496916982 0.513038783 0.583958159 0.603306444 0.616303037 0.625094267 0.673958218 0.727905048 0.739392957 0.752398544 0.758773314 0.772965730 0.775061516 0.776287390 0.781528456 0.781932104 0.785514898 0.802105508 0.802966663 0.818703126 0.819477131 0.840835921 0.843687610 0.850446308 0.854259099 0.867508552 0.893842624 0.899278298 0.899999457 0.907443849 0.911624746 0.913399913 0.917833561 0.964090670 1.336715904 1.475325839</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="-2.07937995" y3="0.05825404" z3="1.72113117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40108358" y3="-0.80481405" z3="1.5841348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.57798827" y3="0.76953358" z3="2.39986864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.19633476" y3="0.55592219" z3="0.74078414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42635941" y3="-0.39223149" z3="2.28655781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9430962" y3="-1.01351291" z3="1.52924066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06529927" y3="0.49714433" z3="2.44646408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3292508" y3="-1.17675275" z3="3.59768485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74571303" y3="-2.10364429" z3="3.43651572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33396262" y3="-1.51760895" z3="3.89870496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.72983158" y3="-0.38599968" z3="4.75383564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.22975435" y3="0.60107167" z3="4.85535248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66136131" y3="-0.16367565" z3="4.57246991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86604291" y3="-1.08593923" z3="6.11154391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27899701" y3="-1.04944567" z3="8.56062012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20084778" y3="-1.63896256" z3="8.71214757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22935503" y3="-0.30424587" z3="9.38316634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09452173" y3="-2.02456384" z3="8.71252715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.1968894" y3="-2.80919557" z3="7.93915638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.16395187" y3="-2.53581852" z3="9.69502912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27160749" y3="-1.354657" z3="8.5765118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.40030128" y3="-0.61235746" z3="9.39102621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27919027" y3="-0.7811833" z3="7.63306116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.46551653" y3="-2.31348186" z3="8.57507217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39029305" y3="-1.73811012" z3="8.37750933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35612321" y3="-3.01884643" z3="7.72935899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.64075327" y3="-3.10479026" z3="9.87074616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71953302" y3="-2.42447685" z3="10.73915601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.78296237" y3="-3.77486676" z3="10.05255879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55322776" y3="-3.72784804" z3="9.84515137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47138273" y3="-2.17126633" z3="6.1837787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.38573338" y3="-0.34805697" z3="7.23089995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.65713626" y3="0.44394286" z3="7.01711889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.01633224" y3="1.82446401" z3="6.57412781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.22138792" y3="2.45713478" z3="6.14808119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.90373616" y3="2.44679971" z3="6.7979434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30134297" y3="1.08796674" z3="5.80034225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4946791" y3="1.11195826" z3="7.82166959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31115706" y3="1.85707455" z3="8.62173946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.27799711" y3="0.4326657" z3="8.21337904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20679722" y3="0.30700946" z3="7.57439327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33740417" y3="-0.34470946" z3="6.69143406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0156427" y3="-0.35856348" z3="8.43283063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99246228" y3="1.20977647" z3="7.37039706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92934055" y3="1.99603271" z3="6.41222837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.50092434" y3="1.49333052" z3="8.34043714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0794,.0583,1.7211;-1.4011,-.8048,1.5841;-1.578,.7695,2.3999;-2.1963,.5559,.7408;-3.4264,-.3922,2.2866;-3.9431,-1.0135,1.5292;-4.0653,.4971,2.4465;-3.3293,-1.1768,3.5977;-2.7457,-2.1036,3.4365;-4.334,-1.5176,3.8987;-2.7298,-.386,4.7538;-3.2298,.6011,4.8554;-1.6614,-.1637,4.5725;-2.866,-1.0859,6.1115;-2.279,-1.0494,8.5606;-3.2008,-1.639,8.7121;-2.2294,-.3042,9.3832;-1.0945,-2.0246,8.7125;-1.1969,-2.8092,7.9392;-1.164,-2.5358,9.695;.2716,-1.3547,8.5765;.4003,-.6124,9.391;.2792,-.7812,7.6331;1.4655,-2.3135,8.5751;2.3903,-1.7381,8.3775;1.3561,-3.0188,7.7294;1.6408,-3.1048,9.8707;1.7195,-2.4245,10.7392;.783,-3.7749,10.0526;2.5532,-3.7278,9.8452;-3.4714,-2.1713,6.1838;-2.3857,-.3481,7.2309;-1.6571,.4439,7.0171;-7.0163,1.8245,6.5741;-6.2214,2.4571,6.1481;-7.9037,2.4468,6.7979;-7.3013,1.088,5.8003;-6.4947,1.112,7.8217;-6.3112,1.8571,8.6217;-7.278,.4327,8.2134;-5.2068,.307,7.5744;-5.3374,-.3447,6.6914;-5.0156,-.3586,8.4328;-3.9925,1.2098,7.3704;-3.9293,1.996,6.4122;-3.5009,1.4933,8.3404;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721458191324</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">0.008284333699 0.000854522589 0.031063651608 0.008512481409</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="132">-0.008503570 0.000053417 0.000058566 0.000071891 0.000114220 0.000119135 0.000384741 0.000788925 0.000969880 0.001099004 0.001358439 0.002007878 0.002310836 0.002900660 0.003601189 0.003872578 0.004574156 0.004874851 0.005728784 0.006638923 0.008652335 0.009892144 0.011372024 0.014649352 0.016107826 0.018647766 0.022390124 0.024132443 0.026694603 0.029662150 0.032437922 0.032886649 0.033075494 0.033481228 0.034139407 0.035520734 0.042927796 0.045868640 0.046623801 0.047282308 0.048567586 0.050593531 0.051777108 0.052484224 0.053006862 0.055344357 0.056991070 0.057704992 0.060167801 0.064873260 0.068599719 0.070563759 0.071693464 0.075115828 0.075518936 0.076900830 0.077375534 0.080434306 0.082090464 0.087782600 0.091187415 0.098281770 0.098621133 0.099695616 0.109804619 0.112126003 0.113025386 0.113780984 0.126824263 0.130813622 0.135437593 0.136519656 0.139089700 0.139981487 0.146914128 0.151064890 0.156785709 0.160586368 0.169714713 0.172559978 0.175547407 0.182114145 0.194124636 0.202736279 0.211139146 0.214584185 0.216622144 0.237486472 0.248697918 0.255456387 0.294147209 0.309298796 0.353350226 0.377637248 0.411117923 0.452747117 0.496917321 0.513041193 0.583958114 0.603307124 0.616326853 0.625095116 0.673966515 0.727950809 0.739392946 0.752398780 0.758773289 0.772966305 0.775063419 0.776292027 0.781529745 0.781932081 0.785514907 0.802105508 0.802966655 0.818705479 0.819479135 0.840835929 0.843687645 0.850446285 0.854259437 0.867508598 0.893842577 0.899278323 0.899999784 0.907444234 0.911624722 0.913400125 0.917833665 0.964101178 1.337083653 1.475397170</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="-2.07988175" y3="0.05816642" z3="1.71869533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40098509" y3="-0.8044772" z3="1.58199459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.57910345" y3="0.76952883" z3="2.39780201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.19675897" y3="0.55582315" z3="0.73830585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42659103" y3="-0.39337818" z3="2.28396745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.94258927" y3="-1.01550433" z3="1.52677671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06646828" y3="0.49555024" z3="2.44310688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32881087" y3="-1.17654346" z3="3.59581578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74310381" y3="-2.10229458" z3="3.43545504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33250454" y3="-1.51971418" z3="3.89724576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73162325" y3="-0.38370439" z3="4.75195787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23201506" y3="0.60337882" z3="4.84686583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66283268" y3="-0.16253799" z3="4.57158672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87103322" y3="-1.08329023" z3="6.11184844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27036293" y3="-1.05631413" z3="8.55804252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.1939373" y3="-1.644573" z3="8.70569358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22410433" y3="-0.30967017" z3="9.38001517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08692839" y3="-2.03173631" z3="8.71986111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.1876902" y3="-2.8210233" z3="7.95099707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.15890731" y3="-2.53628783" z3="9.70559324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27936642" y3="-1.36239914" z3="8.5819165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.40865858" y3="-0.6190973" z3="9.39547665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28529271" y3="-0.79029879" z3="7.63762927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.47416275" y3="-2.3200847" z3="8.58014155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39832803" y3="-1.74343255" z3="8.38315801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36605932" y3="-3.02498551" z3="7.73384823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.65002087" y3="-3.11200717" z3="9.87530616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.72809677" y3="-2.432049" z3="10.74406838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79255665" y3="-3.78267576" z3="10.05647548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56298533" y3="-3.7344106" z3="9.84968843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49768453" y3="-2.15884479" z3="6.18332534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.36600505" y3="-0.36237815" z3="7.22533618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.64716811" y3="0.43838025" z3="7.01267378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.03348086" y3="1.82494783" z3="6.5732592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.24535177" y3="2.46671289" z3="6.14790899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.92611325" y3="2.43907234" z3="6.79877238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31226759" y3="1.08822965" z3="5.7975583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50663311" y3="1.11378719" z3="7.81936916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33543471" y3="1.85758063" z3="8.62335395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.28237666" y3="0.42303887" z3="8.20522863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20915016" y3="0.32351049" z3="7.57326862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33040132" y3="-0.33067397" z3="6.69096594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00976311" y3="-0.33964107" z3="8.43146226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00863822" y3="1.24084012" z3="7.37123644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94003624" y3="2.01960985" z3="6.41283777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.4927598" y3="1.50632643" z3="8.33199571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0799,.0582,1.7187;-1.401,-.8045,1.582;-1.5791,.7695,2.3978;-2.1968,.5558,.7383;-3.4266,-.3934,2.284;-3.9426,-1.0155,1.5268;-4.0665,.4956,2.4431;-3.3288,-1.1765,3.5958;-2.7431,-2.1023,3.4355;-4.3325,-1.5197,3.8972;-2.7316,-.3837,4.752;-3.232,.6034,4.8469;-1.6628,-.1625,4.5716;-2.871,-1.0833,6.1118;-2.2704,-1.0563,8.558;-3.1939,-1.6446,8.7057;-2.2241,-.3097,9.38;-1.0869,-2.0317,8.7199;-1.1877,-2.821,7.951;-1.1589,-2.5363,9.7056;.2794,-1.3624,8.5819;.4087,-.6191,9.3955;.2853,-.7903,7.6376;1.4742,-2.3201,8.5801;2.3983,-1.7434,8.3832;1.3661,-3.025,7.7338;1.65,-3.112,9.8753;1.7281,-2.432,10.7441;.7926,-3.7827,10.0565;2.563,-3.7344,9.8497;-3.4977,-2.1588,6.1833;-2.366,-.3624,7.2253;-1.6472,.4384,7.0127;-7.0335,1.8249,6.5733;-6.2454,2.4667,6.1479;-7.9261,2.4391,6.7988;-7.3123,1.0882,5.7976;-6.5066,1.1138,7.8194;-6.3354,1.8576,8.6234;-7.2824,.423,8.2052;-5.2092,.3235,7.5733;-5.3304,-.3307,6.691;-5.0098,-.3396,8.4315;-4.0086,1.2408,7.3712;-3.94,2.0196,6.4128;-3.4928,1.5063,8.332;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720998084745</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">0.005935857744 0.000639806275 0.029301022561 0.008512686444</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="132">-0.006714202 0.000049546 0.000054428 0.000069481 0.000114179 0.000118576 0.000379953 0.000768848 0.000955833 0.001096351 0.001351319 0.002000466 0.002310465 0.002874119 0.003601307 0.003855416 0.004576443 0.004856231 0.005723639 0.006340319 0.008627947 0.009694891 0.011328579 0.014616049 0.016029775 0.018620566 0.022347000 0.024133621 0.026693029 0.029644544 0.032436809 0.032885193 0.033075451 0.033477401 0.034139197 0.035515834 0.042922279 0.045864517 0.046622831 0.047280641 0.048567373 0.050590964 0.051777104 0.052483936 0.053005958 0.055342365 0.056991110 0.057701005 0.060168851 0.064860753 0.068596766 0.070562885 0.071683310 0.075113041 0.075518864 0.076900595 0.077371237 0.080434078 0.082090581 0.087773679 0.091184000 0.098281657 0.098621173 0.099695156 0.109804981 0.112125981 0.113025515 0.113780865 0.126824139 0.130813516 0.135437857 0.136520034 0.139089425 0.139981527 0.146914015 0.151064463 0.156785817 0.160586222 0.169714721 0.172559860 0.175547342 0.182116126 0.194124490 0.202736206 0.211138943 0.214584698 0.216628428 0.237493095 0.248701964 0.255462434 0.294147708 0.309300005 0.353351818 0.377642276 0.411117928 0.452747396 0.496918177 0.513041993 0.583958249 0.603308177 0.616342412 0.625096460 0.673978091 0.727990705 0.739392993 0.752398785 0.758773382 0.772966586 0.775063994 0.776293729 0.781531389 0.781932175 0.785514906 0.802105381 0.802966643 0.818706171 0.819479637 0.840835837 0.843687982 0.850446160 0.854259659 0.867508807 0.893842482 0.899279834 0.899999808 0.907445102 0.911625059 0.913399962 0.917833661 0.964121144 1.337402694 1.475516416</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="-2.08046442" y3="0.05825145" z3="1.7158401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40081137" y3="-0.80383743" z3="1.57938876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.58043459" y3="0.76982097" z3="2.3952853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.1973752" y3="0.55584396" z3="0.73538973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42682712" y3="-0.39461654" z3="2.28092376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.94156774" y3="-1.0182231" z3="1.52403164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06810652" y3="0.49363649" z3="2.43864537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32839087" y3="-1.17592274" z3="3.59381268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73936772" y3="-2.0998948" z3="3.43474873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33091277" y3="-1.52237957" z3="3.89510151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73519432" y3="-0.38034764" z3="4.75035624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23755271" y3="0.60610405" z3="4.8391458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66631261" y3="-0.15851218" z3="4.57204172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87780206" y3="-1.07953868" z3="6.11205935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26208492" y3="-1.06248808" z3="8.55526227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.18709507" y3="-1.64979962" z3="8.69902095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21967122" y3="-0.31426154" z3="9.37648515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07957408" y3="-2.03791929" z3="8.72623661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.17902012" y3="-2.83082681" z3="7.96088502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.15434696" y3="-2.53680846" z3="9.71458081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28738944" y3="-1.36985216" z3="8.58739066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.41720398" y3="-0.62551894" z3="9.39996316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29322451" y3="-0.79914819" z3="7.64221126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.48246969" y3="-2.32727375" z3="8.58605014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40632875" y3="-1.74990018" z3="8.38955775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37538105" y3="-3.03188631" z3="7.73936335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.65920163" y3="-3.11984926" z3="9.88069689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73699794" y3="-2.44048786" z3="10.74995676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80249556" y3="-3.79156505" z3="10.06164305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57285264" y3="-3.74130124" z3="9.85436114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52698555" y3="-2.14383004" z3="6.18381749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34729498" y3="-0.37566238" z3="7.21961942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.63563722" y3="0.43120694" z3="7.00768832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.04996065" y3="1.82448647" z3="6.57199581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.27019023" y3="2.47737684" z3="6.14794451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.94936326" y3="2.42798282" z3="6.7993195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3204508" y3="1.08724772" z3="5.79395696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51718483" y3="1.11550727" z3="7.81676087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.35783993" y3="1.85838286" z3="8.62398456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.28516949" y3="0.41381458" z3="8.19747801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21055627" y3="0.33956839" z3="7.57297598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32195816" y3="-0.31860674" z3="6.69236248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00410076" y3="-0.31990214" z3="8.43214217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02265129" y3="1.26990575" z3="7.37178457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95018401" y3="2.04162727" z3="6.4123766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.48507419" y3="1.51985314" z3="8.32324533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0805,.0583,1.7158;-1.4008,-.8038,1.5794;-1.5804,.7698,2.3953;-2.1974,.5558,.7354;-3.4268,-.3946,2.2809;-3.9416,-1.0182,1.524;-4.0681,.4936,2.4386;-3.3284,-1.1759,3.5938;-2.7394,-2.0999,3.4347;-4.3309,-1.5224,3.8951;-2.7352,-.3803,4.7504;-3.2376,.6061,4.8391;-1.6663,-.1585,4.572;-2.8778,-1.0795,6.1121;-2.2621,-1.0625,8.5553;-3.1871,-1.6498,8.699;-2.2197,-.3143,9.3765;-1.0796,-2.0379,8.7262;-1.179,-2.8308,7.9609;-1.1543,-2.5368,9.7146;.2874,-1.3699,8.5874;.4172,-.6255,9.4;.2932,-.7991,7.6422;1.4825,-2.3273,8.5861;2.4063,-1.7499,8.3896;1.3754,-3.0319,7.7394;1.6592,-3.1198,9.8807;1.737,-2.4405,10.75;.8025,-3.7916,10.0616;2.5729,-3.7413,9.8544;-3.527,-2.1438,6.1838;-2.3473,-.3757,7.2196;-1.6356,.4312,7.0077;-7.05,1.8245,6.572;-6.2702,2.4774,6.1479;-7.9494,2.428,6.7993;-7.3205,1.0872,5.794;-6.5172,1.1155,7.8168;-6.3578,1.8584,8.624;-7.2852,.4138,8.1975;-5.2106,.3396,7.573;-5.322,-.3186,6.6924;-5.0041,-.3199,8.4321;-4.0227,1.2699,7.3718;-3.9502,2.0416,6.4124;-3.4851,1.5199,8.3232;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720708433419</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">0.004033921764 0.000471030376 0.031704972372 0.008512743348</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="132">-0.005865761 0.000034849 0.000054407 0.000068772 0.000114340 0.000117818 0.000379153 0.000736154 0.000939673 0.001097187 0.001349001 0.001992834 0.002317557 0.002858867 0.003602190 0.003848346 0.004577594 0.004815099 0.005714713 0.006213586 0.008601153 0.009615680 0.011300932 0.014618888 0.016011352 0.018609610 0.022332557 0.024133542 0.026694375 0.029629783 0.032436368 0.032885031 0.033075355 0.033475524 0.034139390 0.035514441 0.042919281 0.045862418 0.046622302 0.047279116 0.048567510 0.050590835 0.051777116 0.052483826 0.053005139 0.055341620 0.056991156 0.057699641 0.060168748 0.064855608 0.068596210 0.070562412 0.071678622 0.075110502 0.075518921 0.076900640 0.077369546 0.080433984 0.082090230 0.087770392 0.091182449 0.098281515 0.098621161 0.099695017 0.109804491 0.112125970 0.113025443 0.113780741 0.126824110 0.130813555 0.135437789 0.136519559 0.139088956 0.139981464 0.146913466 0.151063777 0.156785534 0.160586288 0.169714741 0.172559496 0.175547086 0.182115231 0.194124259 0.202735800 0.211138599 0.214584587 0.216627911 0.237495012 0.248700129 0.255463869 0.294147770 0.309301625 0.353353590 0.377646874 0.411118615 0.452748077 0.496918232 0.513041793 0.583958585 0.603308801 0.616340906 0.625096711 0.673982486 0.727993621 0.739393119 0.752398770 0.758774092 0.772966612 0.775064084 0.776293248 0.781532616 0.781932119 0.785514915 0.802105465 0.802966937 0.818705740 0.819479483 0.840836309 0.843688199 0.850446104 0.854259870 0.867509310 0.893842231 0.899281129 0.899999730 0.907445457 0.911625839 0.913399731 0.917833781 0.964155847 1.337472041 1.475601712</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="-2.08126643" y3="0.05844311" z3="1.71217491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40034758" y3="-0.80270336" z3="1.57607859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.58244315" y3="0.77059736" z3="2.39190542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.1984258" y3="0.55580827" z3="0.73161009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42708418" y3="-0.39653899" z3="2.27692018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93973385" y3="-1.02252575" z3="1.52052463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07060465" y3="0.49056539" z3="2.43245991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32775618" y3="-1.17524888" z3="3.59126494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73369249" y3="-2.09647671" z3="3.43435382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32873829" y3="-1.52644258" z3="3.89198653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7409843" y3="-0.37551176" z3="4.74838042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24778672" y3="0.60900135" z3="4.83051424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67249444" y3="-0.15014117" z3="4.57302154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88624015" y3="-1.07416472" z3="6.11177285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25411912" y3="-1.06751241" z3="8.55171136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.18064141" y3="-1.65358695" z3="8.69180493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21548241" y3="-0.31741815" z3="9.37187854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07272206" y3="-2.04299345" z3="8.73115571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.17070177" y3="-2.83822003" z3="7.9680255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.15072228" y3="-2.53779237" z3="9.72122636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29529796" y3="-1.37667676" z3="8.59297951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.42535296" y3="-0.63155135" z3="9.40481413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30252027" y3="-0.80711786" z3="7.64704855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.48986727" y3="-2.33486138" z3="8.59280401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.41393051" y3="-1.75769852" z3="8.39659756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38312508" y3="-3.03943016" z3="7.7460201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6671571" y3="-3.12796665" z3="9.88708975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74524191" y3="-2.44926913" z3="10.75684357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.81113627" y3="-3.80056042" z3="10.06815038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5813076" y3="-3.74872785" z3="9.85971604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55869052" y3="-2.12589096" z3="6.18461972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32926956" y3="-0.38794696" z3="7.21304986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62292774" y3="0.42331156" z3="7.0012569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.06440511" y3="1.82225773" z3="6.57041333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.29442664" y3="2.48853423" z3="6.14902091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.9726397" y3="2.41227401" z3="6.79830614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32309482" y3="1.08382824" z3="5.78950658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52577367" y3="1.11696926" z3="7.81464686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3772767" y3="1.85991047" z3="8.62379413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.28627973" y3="0.40564872" z3="8.19152048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21070377" y3="0.35452522" z3="7.5744103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31200278" y3="-0.30901549" z3="6.6964972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99799" y3="-0.30021005" z3="8.43556006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03463748" y3="1.29707317" z3="7.3735872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96020696" y3="2.06418594" z3="6.41451559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.47659332" y3="1.53172299" z3="8.31634893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0813,.0584,1.7122;-1.4003,-.8027,1.5761;-1.5824,.7706,2.3919;-2.1984,.5558,.7316;-3.4271,-.3965,2.2769;-3.9397,-1.0225,1.5205;-4.0706,.4906,2.4325;-3.3278,-1.1752,3.5913;-2.7337,-2.0965,3.4344;-4.3287,-1.5264,3.892;-2.741,-.3755,4.7484;-3.2478,.609,4.8305;-1.6725,-.1501,4.573;-2.8862,-1.0742,6.1118;-2.2541,-1.0675,8.5517;-3.1806,-1.6536,8.6918;-2.2155,-.3174,9.3719;-1.0727,-2.043,8.7312;-1.1707,-2.8382,7.968;-1.1507,-2.5378,9.7212;.2953,-1.3767,8.593;.4254,-.6316,9.4048;.3025,-.8071,7.647;1.4899,-2.3349,8.5928;2.4139,-1.7577,8.3966;1.3831,-3.0394,7.746;1.6672,-3.128,9.8871;1.7452,-2.4493,10.7568;.8111,-3.8006,10.0682;2.5813,-3.7487,9.8597;-3.5587,-2.1259,6.1846;-2.3293,-.3879,7.213;-1.6229,.4233,7.0013;-7.0644,1.8223,6.5704;-6.2944,2.4885,6.149;-7.9726,2.4123,6.7983;-7.3231,1.0838,5.7895;-6.5258,1.117,7.8146;-6.3773,1.8599,8.6238;-7.2863,.4056,8.1915;-5.2107,.3545,7.5744;-5.312,-.309,6.6965;-4.998,-.3002,8.4356;-4.0346,1.2971,7.3736;-3.9602,2.0642,6.4145;-3.4766,1.5317,8.3163;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720551462053</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">0.002692276559 0.000393961631 0.032069536554 0.008512506413</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="132">-0.004312215 -0.000066935 0.000054502 0.000068220 0.000114650 0.000116136 0.000353608 0.000632941 0.000910932 0.001096379 0.001336597 0.001973902 0.002324624 0.002808622 0.003600185 0.003821005 0.004576310 0.004746146 0.005685833 0.005983670 0.008574726 0.009535099 0.011279220 0.014611974 0.015990815 0.018599355 0.022322016 0.024133534 0.026694179 0.029619598 0.032436159 0.032884852 0.033075281 0.033474440 0.034139276 0.035513875 0.042917399 0.045861193 0.046621914 0.047278403 0.048567498 0.050590686 0.051777096 0.052483759 0.053004401 0.055341568 0.056990985 0.057699303 0.060168836 0.064854196 0.068596168 0.070562232 0.071677372 0.075109497 0.075518826 0.076900634 0.077369404 0.080433948 0.082089512 0.087770564 0.091182054 0.098281418 0.098621175 0.099695071 0.109804287 0.112125960 0.113025408 0.113780581 0.126824087 0.130813482 0.135437604 0.136519392 0.139088505 0.139981341 0.146913710 0.151064378 0.156786052 0.160586283 0.169714805 0.172559281 0.175547139 0.182115195 0.194124185 0.202735038 0.211138405 0.214585465 0.216631386 0.237499855 0.248705122 0.255466666 0.294149553 0.309300832 0.353356591 0.377651689 0.411119189 0.452749429 0.496919258 0.513043613 0.583959237 0.603309834 0.616339524 0.625097222 0.673991710 0.728006891 0.739393219 0.752398753 0.758775269 0.772966637 0.775064102 0.776293010 0.781534838 0.781932045 0.785515041 0.802105704 0.802967645 0.818705608 0.819479297 0.840838171 0.843689425 0.850446100 0.854260186 0.867510600 0.893842077 0.899282649 0.899999617 0.907448258 0.911627596 0.913399482 0.917834193 0.964232776 1.337618057 1.475747751</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="-2.08238594" y3="0.05904014" z3="1.70755374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39946045" y3="-0.80059599" z3="1.57193503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.58543525" y3="0.77228108" z3="2.38753192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.20013552" y3="0.55599625" z3="0.72683415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42730404" y3="-0.39921062" z3="2.27186131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93705195" y3="-1.02841194" z3="1.51613536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07402704" y3="0.48607617" z3="2.42486824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32634867" y3="-1.17472611" z3="3.58791834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72520869" y3="-2.09199675" z3="3.43380257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32521473" y3="-1.53250942" z3="3.88782054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74872994" y3="-0.36917174" z3="4.74573032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26319867" y3="0.61176338" z3="4.8221684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68128175" y3="-0.1366368" z3="4.57409251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8958705" y3="-1.06729207" z3="6.11031158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24699074" y3="-1.07169667" z3="8.54700819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17480857" y3="-1.6566116" z3="8.68369526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21160917" y3="-0.32001395" z3="9.3662172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06657621" y3="-2.04729432" z3="8.73479392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.16210266" y3="-2.84511074" z3="7.9739583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.14822056" y3="-2.53842376" z3="9.72646001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30278247" y3="-1.38301639" z3="8.59855836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.43279757" y3="-0.6374992" z3="9.41004749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31221602" y3="-0.81426745" z3="7.65210917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.49645734" y3="-2.34252213" z3="8.60001409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.42110446" y3="-1.76613811" z3="8.40419342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38984159" y3="-3.04715876" z3="7.75325321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6734504" y3="-3.13602327" z3="9.89414672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75230811" y3="-2.45787867" z3="10.76425932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.81743684" y3="-3.80863751" z3="10.07530452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.58752606" y3="-3.75694613" z3="9.86603199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59076006" y3="-2.10560151" z3="6.1850779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31453174" y3="-0.39744112" z3="7.2059244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60873238" y3="0.41381275" z3="6.99323635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.07653334" y3="1.81837671" z3="6.56879256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.31697624" y3="2.49871301" z3="6.15094275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.99482277" y3="2.39323953" z3="6.79541067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32095012" y3="1.0779897" z3="5.78515968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53242267" y3="1.11858656" z3="7.81371585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.39503393" y3="1.86277175" z3="8.62374252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.28585453" y3="0.39846147" z3="8.18760486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20928257" y3="0.36872318" z3="7.57851248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30149885" y3="-0.30122645" z3="6.70437835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99129442" y3="-0.2802304" z3="8.44265662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04252123" y3="1.32042872" z3="7.37618982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96963995" y3="2.08532222" z3="6.41766649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.46707384" y3="1.54316318" z3="8.31026175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0824,.059,1.7076;-1.3995,-.8006,1.5719;-1.5854,.7723,2.3875;-2.2001,.556,.7268;-3.4273,-.3992,2.2719;-3.9371,-1.0284,1.5161;-4.074,.4861,2.4249;-3.3263,-1.1747,3.5879;-2.7252,-2.092,3.4338;-4.3252,-1.5325,3.8878;-2.7487,-.3692,4.7457;-3.2632,.6118,4.8222;-1.6813,-.1366,4.5741;-2.8959,-1.0673,6.1103;-2.247,-1.0717,8.547;-3.1748,-1.6566,8.6837;-2.2116,-.32,9.3662;-1.0666,-2.0473,8.7348;-1.1621,-2.8451,7.974;-1.1482,-2.5384,9.7265;.3028,-1.383,8.5986;.4328,-.6375,9.41;.3122,-.8143,7.6521;1.4965,-2.3425,8.6;2.4211,-1.7661,8.4042;1.3898,-3.0472,7.7533;1.6735,-3.136,9.8941;1.7523,-2.4579,10.7643;.8174,-3.8086,10.0753;2.5875,-3.7569,9.866;-3.5908,-2.1056,6.1851;-2.3145,-.3974,7.2059;-1.6087,.4138,6.9932;-7.0765,1.8184,6.5688;-6.317,2.4987,6.1509;-7.9948,2.3932,6.7954;-7.321,1.078,5.7852;-6.5324,1.1186,7.8137;-6.395,1.8628,8.6237;-7.2859,.3985,8.1876;-5.2093,.3687,7.5785;-5.3015,-.3012,6.7044;-4.9913,-.2802,8.4427;-4.0425,1.3204,7.3762;-3.9696,2.0853,6.4177;-3.4671,1.5432,8.3103;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720490253612</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">0.001924766995 0.000307207556 0.029981168815 0.008512614704</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="132">-0.003394618 -0.000175730 0.000055497 0.000068506 0.000113957 0.000115990 0.000363664 0.000586059 0.000901061 0.001101005 0.001336239 0.001967540 0.002326886 0.002808685 0.003600568 0.003820983 0.004578518 0.004729802 0.005677241 0.005959796 0.008575188 0.009540314 0.011272810 0.014612600 0.015992142 0.018591588 0.022320968 0.024133368 0.026694125 0.029610977 0.032436222 0.032884790 0.033075305 0.033473552 0.034139153 0.035513875 0.042916464 0.045860268 0.046621439 0.047278217 0.048567428 0.050590632 0.051777075 0.052483715 0.053003403 0.055340855 0.056990833 0.057698670 0.060168622 0.064851759 0.068596143 0.070561847 0.071675146 0.075108108 0.075519036 0.076900647 0.077368689 0.080433826 0.082089063 0.087768597 0.091181404 0.098281342 0.098621140 0.099694988 0.109803742 0.112125940 0.113025274 0.113780388 0.126824192 0.130813876 0.135437841 0.136519243 0.139088489 0.139981100 0.146913307 0.151064034 0.156785436 0.160586061 0.169715028 0.172559363 0.175547220 0.182114169 0.194124032 0.202734654 0.211138855 0.214585027 0.216629210 0.237503398 0.248713107 0.255467960 0.294152283 0.309299903 0.353358413 0.377659872 0.411119404 0.452750510 0.496919901 0.513046191 0.583959854 0.603311937 0.616339190 0.625097605 0.673997720 0.728008311 0.739393700 0.752398940 0.758777649 0.772966893 0.775065027 0.776292496 0.781548510 0.781932019 0.785515739 0.802108345 0.802969898 0.818705087 0.819479839 0.840844139 0.843689987 0.850446641 0.854260251 0.867513448 0.893841884 0.899283734 0.899999665 0.907451471 0.911630346 0.913399583 0.917835478 0.964391156 1.337637419 1.475956962</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="-2.08357746" y3="0.06027222" z3="1.70254354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39785164" y3="-0.79724853" z3="1.56763941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.58917566" y3="0.77513987" z3="2.38268895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.20229098" y3="0.55654208" z3="0.72157449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42717756" y3="-0.4024635" z3="2.26641547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93339136" y3="-1.03539229" z3="1.51139369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07794795" y3="0.48039569" z3="2.41678322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32384412" y3="-1.17454432" z3="3.58423879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71426442" y3="-2.08689484" z3="3.43322886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32006417" y3="-1.54028757" z3="3.88324065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75698256" y3="-0.36236352" z3="4.74283876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.28220104" y3="0.61312665" z3="4.81371012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69145574" y3="-0.11945773" z3="4.57421529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90367529" y3="-1.06163356" z3="6.10826763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23963104" y3="-1.07720119" z3="8.54162478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.16927373" y3="-1.66028159" z3="8.67449383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2076081" y3="-0.32336023" z3="9.35945886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06070519" y3="-2.05283422" z3="8.73811357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.1538006" y3="-2.85225414" z3="7.97872079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.14578037" y3="-2.5410593" z3="9.73088565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30905999" y3="-1.38901631" z3="8.60378786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.43826255" y3="-0.64310198" z3="9.41509353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31972783" y3="-0.82086844" z3="7.65695682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.50214586" y3="-2.34906884" z3="8.60673273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.42736737" y3="-1.77339303" z3="8.41152012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.39561346" y3="-3.05373584" z3="7.75997816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.67754144" y3="-3.14261168" z3="9.90100968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75687842" y3="-2.46450815" z3="10.77111922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.8205441" y3="-3.81409818" z3="10.08182135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.59089218" y3="-3.76461974" z3="9.87323157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62074123" y3="-2.08658908" z3="6.18412156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29712853" y3="-0.41013293" z3="7.19742168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59403092" y3="0.40370772" z3="6.9843688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.08581205" y3="1.81360833" z3="6.56736587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.33510244" y3="2.50547506" z3="6.15316252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.01291912" y3="2.37511659" z3="6.79002124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31550109" y3="1.07053186" z3="5.78201254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53888663" y3="1.12082833" z3="7.81482454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.41125216" y3="1.86712852" z3="8.62432866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.28604232" y3="0.39382771" z3="8.18699646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20841395" y3="0.38254088" z3="7.58535793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29158901" y3="-0.29509969" z3="6.71601684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9838406" y3="-0.25918424" z3="8.45324085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05308011" y3="1.3453055" z3="7.37970216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98197539" y3="2.10671558" z3="6.4220447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.45498749" y3="1.55349833" z3="8.30357449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0836,.0603,1.7025;-1.3979,-.7972,1.5676;-1.5892,.7751,2.3827;-2.2023,.5565,.7216;-3.4272,-.4025,2.2664;-3.9334,-1.0354,1.5114;-4.0779,.4804,2.4168;-3.3238,-1.1745,3.5842;-2.7143,-2.0869,3.4332;-4.3201,-1.5403,3.8832;-2.757,-.3624,4.7428;-3.2822,.6131,4.8137;-1.6915,-.1195,4.5742;-2.9037,-1.0616,6.1083;-2.2396,-1.0772,8.5416;-3.1693,-1.6603,8.6745;-2.2076,-.3234,9.3595;-1.0607,-2.0528,8.7381;-1.1538,-2.8523,7.9787;-1.1458,-2.5411,9.7309;.3091,-1.389,8.6038;.4383,-.6431,9.4151;.3197,-.8209,7.657;1.5021,-2.3491,8.6067;2.4274,-1.7734,8.4115;1.3956,-3.0537,7.76;1.6775,-3.1426,9.901;1.7569,-2.4645,10.7711;.8205,-3.8141,10.0818;2.5909,-3.7646,9.8732;-3.6207,-2.0866,6.1841;-2.2971,-.4101,7.1974;-1.594,.4037,6.9844;-7.0858,1.8136,6.5674;-6.3351,2.5055,6.1532;-8.0129,2.3751,6.79;-7.3155,1.0705,5.782;-6.5389,1.1208,7.8148;-6.4113,1.8671,8.6243;-7.286,.3938,8.187;-5.2084,.3825,7.5854;-5.2916,-.2951,6.716;-4.9838,-.2592,8.4532;-4.0531,1.3453,7.3797;-3.982,2.1067,6.422;-3.455,1.5535,8.3036;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720459760824</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">0.003037879759 0.000417272772 0.022790698801 0.008512848311</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="132">-0.001671332 -0.001080632 0.000056758 0.000068901 0.000113315 0.000116043 0.000293832 0.000490729 0.000890453 0.001099126 0.001325851 0.001947299 0.002326619 0.002762910 0.003600472 0.003800181 0.004576325 0.004690006 0.005653394 0.005910032 0.008573687 0.009543942 0.011269247 0.014620017 0.016012653 0.018585421 0.022326766 0.024133333 0.026697644 0.029640470 0.032438109 0.032884929 0.033075107 0.033473672 0.034138988 0.035520683 0.042917087 0.045860290 0.046621470 0.047278624 0.048567500 0.050590145 0.051777074 0.052483695 0.053002730 0.055341186 0.056990788 0.057700477 0.060168161 0.064857222 0.068596914 0.070560771 0.071686919 0.075109843 0.075518592 0.076900881 0.077372438 0.080433893 0.082088311 0.087775686 0.091185856 0.098282859 0.098621261 0.099695368 0.109802833 0.112125938 0.113025012 0.113780220 0.126824709 0.130813926 0.135438719 0.136519555 0.139088587 0.139980877 0.146914685 0.151074765 0.156793223 0.160585841 0.169714832 0.172562465 0.175546755 0.182114809 0.194125424 0.202733722 0.211153085 0.214597611 0.216648440 0.237511571 0.248703659 0.255470910 0.294151276 0.309305184 0.353359567 0.377657657 0.411119255 0.452749889 0.496920066 0.513047742 0.583959295 0.603311750 0.616353748 0.625097417 0.674002293 0.728064026 0.739393620 0.752398914 0.758777370 0.772967264 0.775067009 0.776298344 0.781546841 0.781931962 0.785516031 0.802108151 0.802969873 0.818706017 0.819481370 0.840844535 0.843690152 0.850446506 0.854259823 0.867512876 0.893841698 0.899284504 0.899999472 0.907452039 0.911629640 0.913399501 0.917835146 0.964384799 1.337938970 1.475987929</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="-2.08177646" y3="0.05578587" z3="1.70616433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40144637" y3="-0.80556604" z3="1.5689868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.58215162" y3="0.7661913" z3="2.38711169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.19868646" y3="0.5546203" z3="0.72627692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42717062" y3="-0.39994376" z3="2.27128669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93868145" y3="-1.02794902" z3="1.51591362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07206318" y3="0.48660316" z3="2.42469145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32590953" y3="-1.17463029" z3="3.58760048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72295221" y3="-2.09045539" z3="3.43424182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32326423" y3="-1.53385234" z3="3.88971093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75137064" y3="-0.36709414" z3="4.74513101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26972973" y3="0.61146966" z3="4.81129655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68429544" y3="-0.13369308" z3="4.5742408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90144964" y3="-1.06701302" z3="6.11173804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23326272" y3="-1.08546359" z3="8.54402047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.16475804" y3="-1.66654043" z3="8.67464507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20438267" y3="-0.32744231" z3="9.35854815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05475241" y3="-2.05966502" z3="8.75040981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.14752651" y3="-2.86468685" z3="7.99655048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.13766855" y3="-2.54009797" z3="9.74747915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31225325" y3="-1.39221079" z3="8.60722066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.44360497" y3="-0.64390356" z3="9.41611173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31448602" y3="-0.82639864" z3="7.6588963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.50801308" y3="-2.34814141" z3="8.60452279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.43093289" y3="-1.76940394" z3="8.40728013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.40048292" y3="-3.05152675" z3="7.75682432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.68801972" y3="-3.14289936" z3="9.89716383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7659596" y3="-2.46535574" z3="10.76786238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.83278154" y3="-3.81666864" z3="10.07784107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.60305928" y3="-3.76226932" z3="9.86760886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.63156663" y3="-2.08489882" z3="6.1864485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27862742" y3="-0.4289531" z3="7.19505853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58639554" y3="0.39513075" z3="6.98441122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.09712674" y3="1.82416673" z3="6.56771738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34481112" y3="2.51516786" z3="6.1564575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.01908073" y3="2.38915572" z3="6.79707523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33233479" y3="1.08961564" z3="5.77719274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55179882" y3="1.11852165" z3="7.80833428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42849554" y3="1.85563933" z3="8.62712732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.29642558" y3="0.38387993" z3="8.17132881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21697827" y3="0.39010015" z3="7.5710623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29121917" y3="-0.277843" z3="6.69362385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9876154" y3="-0.26035806" z3="8.43045015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07278845" y3="1.36667261" z3="7.37954691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99202284" y3="2.12693656" z3="6.42583367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.46297655" y3="1.55572338" z3="8.29884353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0818,.0558,1.7062;-1.4014,-.8056,1.569;-1.5822,.7662,2.3871;-2.1987,.5546,.7263;-3.4272,-.3999,2.2713;-3.9387,-1.0279,1.5159;-4.0721,.4866,2.4247;-3.3259,-1.1746,3.5876;-2.723,-2.0905,3.4342;-4.3233,-1.5339,3.8897;-2.7514,-.3671,4.7451;-3.2697,.6115,4.8113;-1.6843,-.1337,4.5742;-2.9014,-1.067,6.1117;-2.2333,-1.0855,8.544;-3.1648,-1.6665,8.6746;-2.2044,-.3274,9.3585;-1.0548,-2.0597,8.7504;-1.1475,-2.8647,7.9966;-1.1377,-2.5401,9.7475;.3123,-1.3922,8.6072;.4436,-.6439,9.4161;.3145,-.8264,7.6589;1.508,-2.3481,8.6045;2.4309,-1.7694,8.4073;1.4005,-3.0515,7.7568;1.688,-3.1429,9.8972;1.766,-2.4654,10.7679;.8328,-3.8167,10.0778;2.6031,-3.7623,9.8676;-3.6316,-2.0849,6.1864;-2.2786,-.429,7.1951;-1.5864,.3951,6.9844;-7.0971,1.8242,6.5677;-6.3448,2.5152,6.1565;-8.0191,2.3892,6.7971;-7.3323,1.0896,5.7772;-6.5518,1.1185,7.8083;-6.4285,1.8556,8.6271;-7.2964,.3839,8.1713;-5.217,.3901,7.5711;-5.2912,-.2778,6.6936;-4.9876,-.2604,8.4305;-4.0728,1.3667,7.3795;-3.992,2.1269,6.4258;-3.463,1.5557,8.2988;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720268300808</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">0.005829389634 0.000760252086 0.030271669343 0.008512573129</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="132">-0.002107483 -0.000806608 0.000056437 0.000069027 0.000113924 0.000116114 0.000377537 0.000788603 0.000986744 0.001117336 0.001391649 0.002051586 0.002327854 0.002944772 0.003600272 0.004033225 0.004604765 0.004771026 0.005728234 0.006514094 0.008616884 0.009884960 0.011304722 0.014696567 0.016111241 0.018611117 0.022364159 0.024139399 0.026705657 0.029731201 0.032446607 0.032884051 0.033080892 0.033475185 0.034141560 0.035530991 0.042931557 0.045866974 0.046622426 0.047281930 0.048578848 0.050599401 0.051777379 0.052485622 0.053005108 0.055349926 0.056992385 0.057734204 0.060178018 0.064928474 0.068655577 0.070564461 0.071726271 0.075111875 0.075533767 0.076905348 0.077414601 0.080439250 0.082121192 0.087819779 0.091197762 0.098282648 0.098621516 0.099700625 0.109802203 0.112127109 0.113025250 0.113780251 0.126831709 0.130820213 0.135466815 0.136526159 0.139108753 0.139993553 0.146914948 0.151089184 0.156791477 0.160592578 0.169715712 0.172582413 0.175561517 0.182137356 0.194124642 0.202738235 0.211182234 0.214617729 0.216766174 0.237533192 0.248728394 0.255469866 0.294150981 0.309306865 0.353361652 0.377667236 0.411120488 0.452750220 0.497100804 0.513052523 0.583959625 0.603312348 0.616411027 0.625101360 0.674036514 0.728094367 0.739393556 0.752399193 0.758779528 0.772967231 0.775067247 0.776297488 0.781564312 0.781932051 0.785523379 0.802108619 0.802975493 0.818711504 0.819482014 0.840873251 0.843690349 0.850446496 0.854262628 0.867513665 0.893845324 0.899285746 0.900005332 0.907468417 0.911638813 0.913399193 0.917835278 0.964397410 1.339263167 1.476123477</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="-2.08271853" y3="0.05531259" z3="1.70154558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40094092" y3="-0.80496393" z3="1.56453272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.58451757" y3="0.76709879" z3="2.38209726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.20033206" y3="0.55348838" z3="0.7214323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.4276588" y3="-0.40235616" z3="2.26614052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93585884" y3="-1.03455888" z3="1.51193837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07561604" y3="0.48251958" z3="2.41585999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32647921" y3="-1.17313951" z3="3.58485193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71553949" y3="-2.08492708" z3="3.43565633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32299597" y3="-1.53919157" z3="3.88228945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76367174" y3="-0.3592414" z3="4.74412874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.29005363" y3="0.61607786" z3="4.81632151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69788991" y3="-0.11479461" z3="4.57945379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91378716" y3="-1.05567867" z3="6.10906764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24003563" y3="-1.07463622" z3="8.54153111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.16744912" y3="-1.66037035" z3="8.6754345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20830199" y3="-0.32210351" z3="9.36012514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05901243" y3="-2.04950118" z3="8.73930617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.15022075" y3="-2.85369379" z3="7.98438427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.14598647" y3="-2.53373692" z3="9.73418452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31373633" y3="-1.39032602" z3="8.60650376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.44498446" y3="-0.64521463" z3="9.41807122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.32789279" y3="-0.82208588" z3="7.65983414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.50608102" y3="-2.35261418" z3="8.60923427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.43110385" y3="-1.77715574" z3="8.41225997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3988986" y3="-3.05758494" z3="7.76280775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.68678093" y3="-3.14690829" z3="9.9026372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7687767" y3="-2.47013817" z3="10.773497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.83262461" y3="-3.82126557" z3="10.08624185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.60163013" y3="-3.76679014" z3="9.87049784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.63385753" y3="-2.07531173" z3="6.18937045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30808022" y3="-0.40087375" z3="7.19963384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58844411" y3="0.39638164" z3="6.98149861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.09028615" y3="1.81953428" z3="6.56675892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34496415" y3="2.52464601" z3="6.1623997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.02557905" y3="2.36804368" z3="6.79406561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31056706" y3="1.08286547" z3="5.77198601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54099768" y3="1.1178306" z3="7.80841524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42249742" y3="1.85781894" z3="8.62590553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.2864886" y3="0.38271639" z3="8.17058392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2075373" y3="0.38459515" z3="7.57893986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28951895" y3="-0.28674218" z3="6.70504082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98954552" y3="-0.26310466" z3="8.44337877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04251678" y3="1.33808234" z3="7.37914266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97622304" y3="2.10850556" z3="6.42298498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.46030839" y3="1.55394861" z3="8.30591647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0827,.0553,1.7015;-1.4009,-.805,1.5645;-1.5845,.7671,2.3821;-2.2003,.5535,.7214;-3.4277,-.4024,2.2661;-3.9359,-1.0346,1.5119;-4.0756,.4825,2.4159;-3.3265,-1.1731,3.5849;-2.7155,-2.0849,3.4357;-4.323,-1.5392,3.8823;-2.7637,-.3592,4.7441;-3.2901,.6161,4.8163;-1.6979,-.1148,4.5795;-2.9138,-1.0557,6.1091;-2.24,-1.0746,8.5415;-3.1674,-1.6604,8.6754;-2.2083,-.3221,9.3601;-1.059,-2.0495,8.7393;-1.1502,-2.8537,7.9844;-1.146,-2.5337,9.7342;.3137,-1.3903,8.6065;.445,-.6452,9.4181;.3279,-.8221,7.6598;1.5061,-2.3526,8.6092;2.4311,-1.7772,8.4123;1.3989,-3.0576,7.7628;1.6868,-3.1469,9.9026;1.7688,-2.4701,10.7735;.8326,-3.8213,10.0862;2.6016,-3.7668,9.8705;-3.6339,-2.0753,6.1894;-2.3081,-.4009,7.1996;-1.5884,.3964,6.9815;-7.0903,1.8195,6.5668;-6.345,2.5246,6.1624;-8.0256,2.368,6.7941;-7.3106,1.0829,5.772;-6.541,1.1178,7.8084;-6.4225,1.8578,8.6259;-7.2865,.3827,8.1706;-5.2075,.3846,7.5789;-5.2895,-.2867,6.705;-4.9895,-.2631,8.4434;-4.0425,1.3381,7.3791;-3.9762,2.1085,6.423;-3.4603,1.5539,8.3059;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720413406143</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">0.008427205684 0.000998473998 0.023149052463 0.008512645020</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="132">-0.005004964 -0.000920011 0.000008151 0.000068178 0.000115666 0.000116075 0.000265069 0.000537941 0.000871854 0.001099309 0.001314226 0.001879589 0.002324952 0.002756794 0.003604964 0.003942979 0.004604937 0.004669419 0.005715078 0.006794341 0.008720920 0.011057787 0.011594685 0.014974549 0.017680809 0.019055403 0.023089773 0.024148978 0.026846672 0.031566059 0.032690330 0.033027524 0.033080096 0.033642727 0.034144061 0.036487575 0.043035574 0.045933980 0.046657430 0.047315105 0.048598989 0.050602006 0.051777317 0.052492902 0.053019398 0.055460549 0.056994455 0.057897851 0.060194971 0.065403432 0.068772235 0.070562716 0.072517196 0.075328712 0.075559179 0.076924638 0.077840125 0.080452864 0.082123870 0.088671256 0.091648525 0.098345865 0.098623566 0.099759183 0.109814958 0.112129294 0.113028971 0.113780803 0.126874426 0.130874345 0.135575723 0.136562923 0.139165493 0.139999399 0.147004406 0.151612848 0.157083380 0.160610009 0.169716106 0.172743942 0.175564563 0.182234534 0.194200004 0.202851603 0.211885655 0.215051301 0.218679906 0.237749224 0.248805714 0.255617528 0.294159531 0.309534448 0.353376253 0.377741965 0.411129685 0.452750655 0.497140008 0.513056175 0.583963911 0.603314152 0.617223867 0.625101769 0.674184851 0.729391858 0.739397073 0.752401021 0.758788148 0.772982007 0.775164685 0.776493757 0.781929621 0.782255218 0.785523914 0.802134746 0.802983848 0.818782613 0.819662113 0.840890825 0.843690348 0.850448479 0.854262760 0.867519734 0.893846513 0.899365513 0.900025755 0.907480680 0.911646367 0.913400191 0.917836254 0.964644183 1.348432753 1.476123715</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="-2.08476713" y3="0.0617347" z3="1.69908005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39665172" y3="-0.7939022" z3="1.56439709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.59252805" y3="0.77837436" z3="2.37891343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.20473579" y3="0.55726008" z3="0.71788407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42726309" y3="-0.40449385" z3="2.262637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92998284" y3="-1.04120017" z3="1.5084398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08161185" y3="0.47614405" z3="2.4100052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32312575" y3="-1.1734505" z3="3.58233624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7071826" y3="-2.08204321" z3="3.4344099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3181836" y3="-1.54487468" z3="3.87811214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76538008" y3="-0.35642262" z3="4.74202273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.29803001" y3="0.61517915" z3="4.81472204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70147108" y3="-0.10450005" z3="4.57696854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91062491" y3="-1.05406177" z3="6.10697496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24481225" y3="-1.06819329" z3="8.53990593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.1727243" y3="-1.65318331" z3="8.6749825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21096638" y3="-0.31730218" z3="9.36018729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06528209" y3="-2.04506019" z3="8.72938888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.15900732" y3="-2.84105714" z3="7.9664827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.15312814" y3="-2.53806721" z3="9.71947197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30825972" y3="-1.3866931" z3="8.60255315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.43718414" y3="-0.64285605" z3="9.41571912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.32801659" y3="-0.81670024" z3="7.65679969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.49831373" y3="-2.35176803" z3="8.60992418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.425473" y3="-1.77914379" z3="8.41496608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3915397" y3="-3.05772769" z3="7.76427719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6732921" y3="-3.14479714" z3="9.90497541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75508423" y3="-2.46710278" z3="10.77515544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.81691999" y3="-3.81661173" z3="10.0875886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.58648661" y3="-3.7671825" z3="9.87579758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62295067" y3="-2.08053661" z3="6.18584094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3128893" y3="-0.39399768" z3="7.19887984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59786266" y3="0.40847398" z3="6.98182763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.07691955" y3="1.80678378" z3="6.56688693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.3311642" y3="2.505658" z3="6.15513333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.01105792" y3="2.3584658" z3="6.78616798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29665567" y3="1.06101749" z3="5.7811529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52887094" y3="1.12002431" z3="7.81724641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.40116186" y3="1.87068286" z3="8.62280212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.27713135" y3="0.39553678" z3="8.19282322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20090066" y3="0.37617671" z3="7.59306066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28920823" y3="-0.30637498" z3="6.72818988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98284014" y3="-0.26128827" z3="8.46577423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03615038" y3="1.32803696" z3="7.37974041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97110274" y3="2.09107818" z3="6.41981778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.45021337" y3="1.55042201" z3="8.30746508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0848,.0617,1.6991;-1.3967,-.7939,1.5644;-1.5925,.7784,2.3789;-2.2047,.5573,.7179;-3.4273,-.4045,2.2626;-3.93,-1.0412,1.5084;-4.0816,.4761,2.41;-3.3231,-1.1735,3.5823;-2.7072,-2.082,3.4344;-4.3182,-1.5449,3.8781;-2.7654,-.3564,4.742;-3.298,.6152,4.8147;-1.7015,-.1045,4.577;-2.9106,-1.0541,6.107;-2.2448,-1.0682,8.5399;-3.1727,-1.6532,8.675;-2.211,-.3173,9.3602;-1.0653,-2.0451,8.7294;-1.159,-2.8411,7.9665;-1.1531,-2.5381,9.7195;.3083,-1.3867,8.6026;.4372,-.6429,9.4157;.328,-.8167,7.6568;1.4983,-2.3518,8.6099;2.4255,-1.7791,8.415;1.3915,-3.0577,7.7643;1.6733,-3.1448,9.905;1.7551,-2.4671,10.7752;.8169,-3.8166,10.0876;2.5865,-3.7672,9.8758;-3.623,-2.0805,6.1858;-2.3129,-.394,7.1989;-1.5979,.4085,6.9818;-7.0769,1.8068,6.5669;-6.3312,2.5057,6.1551;-8.0111,2.3585,6.7862;-7.2967,1.061,5.7812;-6.5289,1.12,7.8172;-6.4012,1.8707,8.6228;-7.2771,.3955,8.1928;-5.2009,.3762,7.5931;-5.2892,-.3064,6.7282;-4.9828,-.2613,8.4658;-4.0362,1.328,7.3797;-3.9711,2.0911,6.4198;-3.4502,1.5504,8.3075;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720579832679</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">0.001958369486 0.000263720234 0.032922616112 0.008512248496</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="132">-0.004050472 -0.001045985 0.000049942 0.000068503 0.000115911 0.000116002 0.000400486 0.000655805 0.000870896 0.001122246 0.001308373 0.001925886 0.002326528 0.002813130 0.003604988 0.003909204 0.004605530 0.004799337 0.005723585 0.006911570 0.008754551 0.011105321 0.011580176 0.014958698 0.017663483 0.018966653 0.023026514 0.024144974 0.026836155 0.031451021 0.032657126 0.033003659 0.033081234 0.033611219 0.034144400 0.036332291 0.043022634 0.045930815 0.046651791 0.047314127 0.048600820 0.050603916 0.051777359 0.052492230 0.053024550 0.055452619 0.056993819 0.057882234 0.060193406 0.065365684 0.068763796 0.070562265 0.072460523 0.075300160 0.075556165 0.076923491 0.077790735 0.080452416 0.082126139 0.088609044 0.091601957 0.098343150 0.098623281 0.099753907 0.109811077 0.112129169 0.113027914 0.113781133 0.126874063 0.130871302 0.135570355 0.136560295 0.139162772 0.139998912 0.146997856 0.151577174 0.157061748 0.160609398 0.169716119 0.172734881 0.175564705 0.182225678 0.194196698 0.202849670 0.211862613 0.215036418 0.218529399 0.237715401 0.248803731 0.255597244 0.294159877 0.309517428 0.353371650 0.377739963 0.411129664 0.452750631 0.497139276 0.513055055 0.583964003 0.603314035 0.617195670 0.625101756 0.674175785 0.729332397 0.739397135 0.752401041 0.758787979 0.772981739 0.775162162 0.776486469 0.781929569 0.782237876 0.785523764 0.802134046 0.802983794 0.818781363 0.819656127 0.840890508 0.843690191 0.850448538 0.854262389 0.867519741 0.893846687 0.899364174 0.900024994 0.907480624 0.911646585 0.913400023 0.917836092 0.964637059 1.348129905 1.476115071</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="-2.08562633" y3="0.05990373" z3="1.69606442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39660474" y3="-0.79521662" z3="1.56297256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.59413192" y3="0.77860423" z3="2.3742095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.20620377" y3="0.55322332" z3="0.71383667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42771416" y3="-0.40669803" z3="2.26019317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9281056" y3="-1.04714792" z3="1.50764739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08402349" y3="0.47304523" z3="2.40355223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32389245" y3="-1.1714145" z3="3.58250464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70312866" y3="-2.07736833" z3="3.4389576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31837186" y3="-1.54695459" z3="3.87513309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77352189" y3="-0.34951919" z3="4.74229224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.31583592" y3="0.61661579" z3="4.82040343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71273128" y3="-0.08503198" z3="4.57640732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90879491" y3="-1.04990433" z3="6.10537416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25011153" y3="-1.05834988" z3="8.53996082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17760859" y3="-1.64284239" z3="8.67928777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2112389" y3="-0.30948439" z3="9.36160336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07164244" y3="-2.03773426" z3="8.71915481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.16742589" y3="-2.82608752" z3="7.94871125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1604796" y3="-2.54003233" z3="9.7043039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30351391" y3="-1.38158241" z3="8.59957726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.43123226" y3="-0.64100616" z3="9.4158811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3287834" y3="-0.80793782" z3="7.65608599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.49064464" y3="-2.35049901" z3="8.60907846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.41986049" y3="-1.78150843" z3="8.41352091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38169643" y3="-3.0577645" z3="7.76482726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66307734" y3="-3.14186776" z3="9.90565862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74923184" y3="-2.46303735" z3="10.77453822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.803965" y3="-3.80953212" z3="10.09075302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57339636" y3="-3.7684598" z3="9.87652774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60181741" y3="-2.08674839" z3="6.18418862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3269211" y3="-0.3783637" z3="7.20177124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60915586" y3="0.42163842" z3="6.98373587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.05841511" y3="1.80263451" z3="6.56757081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.31359534" y3="2.50840143" z3="6.16517361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.99977338" y3="2.34563455" z3="6.77992168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26373306" y3="1.05692469" z3="5.77689862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5173879" y3="1.11621464" z3="7.82082046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38595835" y3="1.86845491" z3="8.62455385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.27154077" y3="0.39781516" z3="8.19706698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.19439332" y3="0.36287512" z3="7.60059982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2893705" y3="-0.32272217" z3="6.73891827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98199459" y3="-0.27200129" z3="8.47689745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02117653" y3="1.30525519" z3="7.38255204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95873898" y3="2.07006961" z3="6.42123084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44820436" y3="1.53996288" z3="8.31696917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0856,.0599,1.6961;-1.3966,-.7952,1.563;-1.5941,.7786,2.3742;-2.2062,.5532,.7138;-3.4277,-.4067,2.2602;-3.9281,-1.0471,1.5076;-4.084,.473,2.4036;-3.3239,-1.1714,3.5825;-2.7031,-2.0774,3.439;-4.3184,-1.547,3.8751;-2.7735,-.3495,4.7423;-3.3158,.6166,4.8204;-1.7127,-.085,4.5764;-2.9088,-1.0499,6.1054;-2.2501,-1.0583,8.54;-3.1776,-1.6428,8.6793;-2.2112,-.3095,9.3616;-1.0716,-2.0377,8.7192;-1.1674,-2.8261,7.9487;-1.1605,-2.54,9.7043;.3035,-1.3816,8.5996;.4312,-.641,9.4159;.3288,-.8079,7.6561;1.4906,-2.3505,8.6091;2.4199,-1.7815,8.4135;1.3817,-3.0578,7.7648;1.6631,-3.1419,9.9057;1.7492,-2.463,10.7745;.804,-3.8095,10.0908;2.5734,-3.7685,9.8765;-3.6018,-2.0867,6.1842;-2.3269,-.3784,7.2018;-1.6092,.4216,6.9837;-7.0584,1.8026,6.5676;-6.3136,2.5084,6.1652;-7.9998,2.3456,6.7799;-7.2637,1.0569,5.7769;-6.5174,1.1162,7.8208;-6.386,1.8685,8.6246;-7.2715,.3978,8.1971;-5.1944,.3629,7.6006;-5.2894,-.3227,6.7389;-4.982,-.272,8.4769;-4.0212,1.3053,7.3826;-3.9587,2.0701,6.4212;-3.4482,1.54,8.317;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720704147341</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">0.002360381344 0.000412660917 0.031168419288 0.008513491517</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="132">-0.004413013 -0.001343724 0.000066993 0.000072785 0.000113032 0.000116249 0.000401299 0.000850381 0.000899043 0.001128815 0.001348793 0.001903679 0.002335255 0.002828345 0.003604864 0.003939956 0.004633652 0.004856772 0.005724277 0.006928889 0.008755280 0.011103277 0.011585676 0.014962393 0.017667983 0.018968829 0.023030585 0.024148521 0.026837979 0.031464352 0.032657222 0.033006579 0.033092489 0.033613311 0.034144576 0.036344735 0.043024284 0.045931775 0.046652214 0.047318171 0.048607267 0.050605211 0.051777315 0.052492224 0.053029397 0.055452968 0.056993798 0.057887142 0.060197135 0.065370401 0.068763994 0.070563268 0.072469420 0.075299238 0.075556663 0.076923724 0.077795302 0.080454862 0.082127335 0.088615207 0.091608499 0.098345075 0.098623301 0.099754468 0.109811369 0.112129314 0.113027807 0.113782916 0.126880046 0.130873520 0.135572842 0.136560816 0.139165541 0.139998867 0.146997916 0.151590630 0.157083435 0.160609748 0.169716141 0.172739108 0.175564500 0.182225574 0.194198696 0.202855755 0.211876853 0.215039286 0.218561244 0.237715402 0.248803699 0.255603554 0.294160950 0.309525449 0.353373318 0.377744536 0.411129643 0.452751635 0.497142346 0.513055915 0.583964715 0.603314186 0.617196359 0.625102437 0.674176601 0.729362552 0.739398050 0.752401118 0.758788214 0.772982352 0.775162375 0.776488871 0.781929668 0.782242685 0.785523696 0.802134577 0.802984050 0.818781606 0.819656209 0.840890585 0.843690346 0.850449027 0.854262760 0.867520640 0.893847265 0.899364387 0.900025048 0.907481294 0.911647385 0.913400172 0.917836742 0.964668276 1.348130162 1.476180803</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="-2.08370972" y3="0.05005064" z3="1.69336756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40049783" y3="-0.80960924" z3="1.55981771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.58655247" y3="0.76620717" z3="2.37000497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.20250948" y3="0.54323936" z3="0.71087798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42803491" y3="-0.40763546" z3="2.25942709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93068275" y3="-1.04916421" z3="1.5093484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08062199" y3="0.4754938" z3="2.39851303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32858138" y3="-1.16776226" z3="3.58482371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70551766" y3="-2.07295232" z3="3.44659326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32380724" y3="-1.54449847" z3="3.87329143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7847011" y3="-0.34263987" z3="4.74539768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.33577522" y3="0.6185746" z3="4.82853266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72691642" y3="-0.06651133" z3="4.57984034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91417992" y3="-1.04482045" z3="6.10721879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25224726" y3="-1.04985757" z3="8.54168889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17895435" y3="-1.63438988" z3="8.68527537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20945827" y3="-0.30204333" z3="9.36393442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07395702" y3="-2.03035089" z3="8.71280786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.17069012" y3="-2.81271254" z3="7.93665308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.16411401" y3="-2.54001876" z3="9.69375908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30306958" y3="-1.37658567" z3="8.59988159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.43062299" y3="-0.6401211" z3="9.41989316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33337628" y3="-0.79842562" z3="7.65918841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.48767835" y3="-2.3490881" z3="8.6084888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.41795104" y3="-1.78310304" z3="8.40949383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37460714" y3="-3.05755744" z3="7.76578694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66330271" y3="-3.13921032" z3="9.9055941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75694431" y3="-2.45981979" z3="10.7733003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80336682" y3="-3.80421001" z3="10.09652427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57146013" y3="-3.76879991" z3="9.87218476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60568693" y3="-2.0837197" z3="6.1881169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33723217" y3="-0.36633567" z3="7.2053942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61569079" y3="0.42953597" z3="6.98467607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.04323308" y3="1.80947859" z3="6.56820066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.29951202" y3="2.52735675" z3="6.18632879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.99129233" y3="2.3405528" z3="6.77811267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.23256464" y3="1.0756889" z3="5.76277207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51214371" y3="1.10686818" z3="7.81675902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38111637" y3="1.84925685" z3="8.62900273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.27196981" y3="0.38843753" z3="8.18061195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.19279299" y3="0.34873614" z3="7.59632523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29094122" y3="-0.32985224" z3="6.72989206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98837904" y3="-0.29413721" z3="8.4686979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01159231" y3="1.28523378" z3="7.38754204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94765507" y3="2.05925798" z3="6.43188475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.45303654" y3="1.52241957" z3="8.33206172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0837,.0501,1.6934;-1.4005,-.8096,1.5598;-1.5866,.7662,2.37;-2.2025,.5432,.7109;-3.428,-.4076,2.2594;-3.9307,-1.0492,1.5093;-4.0806,.4755,2.3985;-3.3286,-1.1678,3.5848;-2.7055,-2.073,3.4466;-4.3238,-1.5445,3.8733;-2.7847,-.3426,4.7454;-3.3358,.6186,4.8285;-1.7269,-.0665,4.5798;-2.9142,-1.0448,6.1072;-2.2522,-1.0499,8.5417;-3.179,-1.6344,8.6853;-2.2095,-.302,9.3639;-1.074,-2.0304,8.7128;-1.1707,-2.8127,7.9367;-1.1641,-2.54,9.6938;.3031,-1.3766,8.5999;.4306,-.6401,9.4199;.3334,-.7984,7.6592;1.4877,-2.3491,8.6085;2.418,-1.7831,8.4095;1.3746,-3.0576,7.7658;1.6633,-3.1392,9.9056;1.7569,-2.4598,10.7733;.8034,-3.8042,10.0965;2.5715,-3.7688,9.8722;-3.6057,-2.0837,6.1881;-2.3372,-.3663,7.2054;-1.6157,.4295,6.9847;-7.0432,1.8095,6.5682;-6.2995,2.5274,6.1863;-7.9913,2.3406,6.7781;-7.2326,1.0757,5.7628;-6.5121,1.1069,7.8168;-6.3811,1.8493,8.629;-7.272,.3884,8.1806;-5.1928,.3487,7.5963;-5.2909,-.3299,6.7299;-4.9884,-.2941,8.4687;-4.0116,1.2852,7.3875;-3.9477,2.0593,6.4319;-3.453,1.5224,8.3321;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720746700945</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">0.006211857796 0.000733941584 0.029202237910 0.008512461253</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="132">-0.004571969 -0.000721024 0.000068254 0.000076375 0.000113157 0.000117598 0.000454269 0.000698323 0.000885541 0.001124171 0.001390652 0.001989937 0.002344863 0.002885263 0.003612568 0.003939272 0.004640715 0.005323556 0.005749557 0.007438134 0.008757104 0.011122806 0.011587961 0.014981983 0.017688408 0.018976805 0.023036765 0.024162039 0.026840003 0.031486142 0.032671305 0.033010473 0.033114658 0.033621616 0.034145249 0.036366608 0.043083332 0.045938290 0.046664597 0.047317715 0.048617516 0.050605572 0.051777455 0.052492443 0.053029301 0.055455518 0.057000830 0.057886895 0.060200076 0.065378788 0.068764985 0.070563214 0.072500732 0.075300844 0.075556303 0.076924170 0.077806024 0.080453863 0.082125588 0.088632061 0.091627914 0.098345705 0.098623881 0.099756692 0.109818194 0.112129257 0.113028617 0.113783381 0.126879537 0.130872200 0.135573678 0.136561065 0.139164141 0.139998964 0.147008092 0.151597716 0.157079800 0.160610136 0.169716077 0.172736959 0.175564745 0.182237052 0.194201430 0.202855677 0.211873397 0.215038947 0.218556905 0.237731186 0.248798207 0.255639500 0.294165665 0.309607998 0.353404846 0.377736975 0.411130456 0.452758434 0.497153746 0.513063153 0.583966588 0.603314760 0.617221817 0.625102331 0.674205016 0.729498920 0.739398276 0.752401368 0.758789101 0.772982429 0.775162335 0.776494374 0.781929668 0.782247654 0.785523514 0.802134834 0.802984006 0.818782188 0.819658413 0.840891459 0.843691721 0.850448998 0.854263304 0.867522312 0.893847722 0.899365712 0.900024973 0.907482927 0.911650594 0.913400287 0.917837379 0.964724460 1.349286759 1.476476616</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="-2.08558524" y3="0.05376467" z3="1.69091802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39879784" y3="-0.80309548" z3="1.55741111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.59161788" y3="0.77140455" z3="2.36838858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.20576234" y3="0.54707166" z3="0.70863392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42826087" y3="-0.40988642" z3="2.25621918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92804811" y3="-1.05339296" z3="1.50580062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08469784" y3="0.47055229" z3="2.39526956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32535371" y3="-1.16932984" z3="3.58169018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.69669623" y3="-2.07102294" z3="3.44385298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31832845" y3="-1.55165145" z3="3.87106039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78737543" y3="-0.34007497" z3="4.74239011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.34408311" y3="0.6183373" z3="4.81958899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73033072" y3="-0.05947721" z3="4.57829354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91648882" y3="-1.04306158" z3="6.10517606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24425525" y3="-1.05831491" z3="8.53706543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17270086" y3="-1.64126729" z3="8.67627075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20536757" y3="-0.30810971" z3="9.35762261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06712801" y3="-2.03848015" z3="8.71927752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.16130803" y3="-2.82547925" z3="7.94753186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.15955921" y3="-2.54187522" z3="9.70336882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30939231" y3="-1.38411902" z3="8.60466012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.43678541" y3="-0.6459665" z3="9.42320861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33778647" y3="-0.80805337" z3="7.66271922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.49468099" y3="-2.35540612" z3="8.61368671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.42479367" y3="-1.78863536" z3="8.41605965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38280734" y3="-3.06321196" z3="7.77027456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66837886" y3="-3.1461841" z3="9.9105043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75998031" y3="-2.4670413" z3="10.77858789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.8078104" y3="-3.81099555" z3="10.09918418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57657863" y3="-3.77575289" z3="9.87869047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62141584" y3="-2.07212352" z3="6.18622507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31891859" y3="-0.38144794" z3="7.19756696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60077241" y3="0.41764967" z3="6.97764237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.05810058" y3="1.80599396" z3="6.56630025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.32093289" y3="2.53015454" z3="6.18293336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0117822" y3="2.32944864" z3="6.77344222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.23958678" y3="1.06747277" z3="5.76289742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52199324" y3="1.11206741" z3="7.81755122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.40073179" y3="1.85778398" z3="8.62850427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.27451735" y3="0.38632893" z3="8.1814794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.19433897" y3="0.36668064" z3="7.60162049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2831127" y3="-0.31908219" z3="6.73931185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9815019" y3="-0.26883886" z3="8.47746223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02517028" y3="1.31443601" z3="7.38870669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96383546" y3="2.08378455" z3="6.43204998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.4445067" y3="1.53890271" z3="8.32078852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0856,.0538,1.6909;-1.3988,-.8031,1.5574;-1.5916,.7714,2.3684;-2.2058,.5471,.7086;-3.4283,-.4099,2.2562;-3.928,-1.0534,1.5058;-4.0847,.4706,2.3953;-3.3254,-1.1693,3.5817;-2.6967,-2.071,3.4439;-4.3183,-1.5517,3.8711;-2.7874,-.3401,4.7424;-3.3441,.6183,4.8196;-1.7303,-.0595,4.5783;-2.9165,-1.0431,6.1052;-2.2443,-1.0583,8.5371;-3.1727,-1.6413,8.6763;-2.2054,-.3081,9.3576;-1.0671,-2.0385,8.7193;-1.1613,-2.8255,7.9475;-1.1596,-2.5419,9.7034;.3094,-1.3841,8.6047;.4368,-.646,9.4232;.3378,-.8081,7.6627;1.4947,-2.3554,8.6137;2.4248,-1.7886,8.4161;1.3828,-3.0632,7.7703;1.6684,-3.1462,9.9105;1.76,-2.467,10.7786;.8078,-3.811,10.0992;2.5766,-3.7758,9.8787;-3.6214,-2.0721,6.1862;-2.3189,-.3814,7.1976;-1.6008,.4176,6.9776;-7.0581,1.806,6.5663;-6.3209,2.5302,6.1829;-8.0118,2.3294,6.7734;-7.2396,1.0675,5.7629;-6.522,1.1121,7.8176;-6.4007,1.8578,8.6285;-7.2745,.3863,8.1815;-5.1943,.3667,7.6016;-5.2831,-.3191,6.7393;-4.9815,-.2688,8.4775;-4.0252,1.3144,7.3887;-3.9638,2.0838,6.432;-3.4445,1.5389,8.3208;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720659734630</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">0.002604891544 0.000428116114 0.028633158219 0.008512211421</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="132">-0.003572367 -0.000733374 0.000056425 0.000068491 0.000096956 0.000116968 0.000214154 0.000486945 0.000889134 0.001114433 0.001399604 0.001998092 0.002345047 0.002954873 0.003613675 0.004035750 0.004671013 0.005304770 0.005747630 0.007472142 0.008759364 0.011135320 0.011631555 0.014993004 0.017704332 0.018991468 0.023040173 0.024160268 0.026837395 0.031489917 0.032673615 0.033008163 0.033122212 0.033625165 0.034145412 0.036347798 0.043101121 0.045940668 0.046666248 0.047315798 0.048616376 0.050607566 0.051777490 0.052492847 0.053027281 0.055456912 0.057000487 0.057880757 0.060193040 0.065380829 0.068774458 0.070562348 0.072490837 0.075296873 0.075559402 0.076923350 0.077800444 0.080452927 0.082124940 0.088624389 0.091619417 0.098344242 0.098623825 0.099756267 0.109818923 0.112129299 0.113028904 0.113782869 0.126877233 0.130870482 0.135571392 0.136561225 0.139162441 0.140002795 0.147008255 0.151577271 0.157058544 0.160610306 0.169716015 0.172733295 0.175568563 0.182253550 0.194200611 0.202855254 0.211869849 0.215039003 0.218515731 0.237719595 0.248794555 0.255640607 0.294165342 0.309610381 0.353403750 0.377723808 0.411130322 0.452757986 0.497212474 0.513068388 0.583967731 0.603316001 0.617222279 0.625110183 0.674215620 0.729515016 0.739399292 0.752401490 0.758789180 0.772983443 0.775162985 0.776501105 0.781929727 0.782251761 0.785527065 0.802136447 0.802983919 0.818781686 0.819658202 0.840895809 0.843691942 0.850449378 0.854266886 0.867523294 0.893848837 0.899368107 0.900025575 0.907486266 0.911650022 0.913400274 0.917838627 0.964786025 1.349281552 1.476692456</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08787952" y3="0.06125947" z3="1.68612032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39241481" y3="-0.78935034" z3="1.55667585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.60230013" y3="0.78574132" z3="2.36255591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.2108726" y3="0.5504002" z3="0.70207057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42709998" y3="-0.41397829" z3="2.25017388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92023933" y3="-1.06296574" z3="1.50001002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.09182132" y3="0.46057837" z3="2.38760902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31859557" y3="-1.17101057" z3="3.57636013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.68111905" y3="-2.06677752" z3="3.43979431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30780151" y3="-1.56247524" z3="3.86607116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79072461" y3="-0.33609322" z3="4.73752264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.35715807" y3="0.61693127" z3="4.81199242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73597759" y3="-0.04571047" z3="4.57657875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92167127" y3="-1.03854967" z3="6.10045792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24206881" y3="-1.06206129" z3="8.52999107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.1723784" y3="-1.64269976" z3="8.66536023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2028831" y3="-0.31240055" z3="9.3510316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06699889" y3="-2.04375724" z3="8.71541204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.1582304" y3="-2.83109854" z3="7.94302687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.16176438" y3="-2.54769432" z3="9.69940602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30864557" y3="-1.38752501" z3="8.60381677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.43237638" y3="-0.64892031" z3="9.42256178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33735744" y3="-0.81187317" z3="7.6617132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.49461317" y3="-2.35726008" z3="8.61687962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.42543626" y3="-1.79018889" z3="8.42340317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38643136" y3="-3.0650962" z3="7.7729981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66007329" y3="-3.14675622" z3="9.91535724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74940425" y3="-2.46589383" z3="10.78231605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79545758" y3="-3.80722789" z3="10.10076007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56568083" y3="-3.78022927" z3="9.88958052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64344518" y3="-2.05948785" z3="6.18431993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3107536" y3="-0.38448578" z3="7.19050949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59106536" y3="0.41280271" z3="6.97178082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.0565108" y3="1.79276173" z3="6.5651307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.31970903" y3="2.50891024" z3="6.17227991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.00729483" y3="2.32045864" z3="6.76362393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.23934444" y3="1.04523051" z3="5.77334955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52003204" y3="1.11584599" z3="7.82596648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.40467002" y3="1.87188639" z3="8.62882064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.26963164" y3="0.39000639" z3="8.19682846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.18778799" y3="0.3747895" z3="7.62039164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2721622" y3="-0.32447492" z3="6.76794501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97101202" y3="-0.24679794" z3="8.50530102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02295074" y3="1.324514" z3="7.39418657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97116436" y3="2.09087137" z3="6.43370851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.43191132" y3="1.55030826" z3="8.31613833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0879,.0613,1.6861;-1.3924,-.7894,1.5567;-1.6023,.7857,2.3626;-2.2109,.5504,.7021;-3.4271,-.414,2.2502;-3.9202,-1.063,1.5;-4.0918,.4606,2.3876;-3.3186,-1.171,3.5764;-2.6811,-2.0668,3.4398;-4.3078,-1.5625,3.8661;-2.7907,-.3361,4.7375;-3.3572,.6169,4.812;-1.736,-.0457,4.5766;-2.9217,-1.0385,6.1005;-2.2421,-1.0621,8.53;-3.1724,-1.6427,8.6654;-2.2029,-.3124,9.351;-1.067,-2.0438,8.7154;-1.1582,-2.8311,7.943;-1.1618,-2.5477,9.6994;.3086,-1.3875,8.6038;.4324,-.6489,9.4226;.3374,-.8119,7.6617;1.4946,-2.3573,8.6169;2.4254,-1.7902,8.4234;1.3864,-3.0651,7.773;1.6601,-3.1468,9.9154;1.7494,-2.4659,10.7823;.7955,-3.8072,10.1008;2.5657,-3.7802,9.8896;-3.6434,-2.0595,6.1843;-2.3108,-.3845,7.1905;-1.5911,.4128,6.9718;-7.0565,1.7928,6.5651;-6.3197,2.5089,6.1723;-8.0073,2.3205,6.7636;-7.2393,1.0452,5.7733;-6.52,1.1158,7.826;-6.4047,1.8719,8.6288;-7.2696,.39,8.1968;-5.1878,.3748,7.6204;-5.2722,-.3245,6.7679;-4.971,-.2468,8.5053;-4.023,1.3245,7.3942;-3.9712,2.0909,6.4337;-3.4319,1.5503,8.3161;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720697156896</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">0.005100806945 0.000710421096 0.030777655250 0.008512537093</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="132">-0.003564318 -0.001177897 0.000050847 0.000068829 0.000097028 0.000117123 0.000210928 0.000475475 0.000887432 0.001123133 0.001456195 0.002008534 0.002355989 0.002974999 0.003620687 0.004152704 0.004788347 0.005572792 0.005769583 0.007652816 0.008785518 0.011235504 0.011671445 0.015027236 0.017704178 0.019000658 0.023061177 0.024205425 0.026842162 0.031495786 0.032679935 0.033008393 0.033180453 0.033625109 0.034148391 0.036407105 0.043188845 0.045953230 0.046676164 0.047315631 0.048619924 0.050607750 0.051777350 0.052492692 0.053026437 0.055457773 0.057000648 0.057885701 0.060207122 0.065381307 0.068773150 0.070562095 0.072490204 0.075296300 0.075560045 0.076924278 0.077801635 0.080457141 0.082130483 0.088633427 0.091619099 0.098348045 0.098623768 0.099756668 0.109821635 0.112129964 0.113029158 0.113785928 0.126895619 0.130882832 0.135572122 0.136568024 0.139176832 0.140002027 0.147008838 0.151627971 0.157193662 0.160633689 0.169716403 0.172732435 0.175577344 0.182267074 0.194209321 0.202933497 0.211921741 0.215044432 0.218672855 0.237718631 0.248793169 0.255750260 0.294164873 0.309674485 0.353435106 0.377842534 0.411131231 0.452767141 0.497491861 0.513085722 0.583974492 0.603321775 0.617222307 0.625114631 0.674224603 0.729835299 0.739403155 0.752402393 0.758793729 0.772985504 0.775171220 0.776506713 0.781933620 0.782290740 0.785528064 0.802148944 0.802988129 0.818781717 0.819671366 0.840903740 0.843692891 0.850451926 0.854265935 0.867530871 0.893851020 0.899373004 0.900025145 0.907486219 0.911674821 0.913400205 0.917843565 0.965379506 1.349468814 1.477871642</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09076355" y3="0.06891461" z3="1.6823349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38687082" y3="-0.77527183" z3="1.55628716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.61351598" y3="0.79956176" z3="2.35809179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.21638278" y3="0.55459534" z3="0.69691183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42656761" y3="-0.41788252" z3="2.24478584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.91283429" y3="-1.07172832" z3="1.49441463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.09919536" y3="0.45084847" z3="2.38063444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31315092" y3="-1.17285168" z3="3.57170211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.66786857" y3="-2.06303202" z3="3.43650802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.29919875" y3="-1.57217431" z3="3.86126871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79354571" y3="-0.33268158" z3="4.73267201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.36598055" y3="0.61605233" z3="4.80388958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74067936" y3="-0.03637704" z3="4.57288231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9187086" y3="-1.03676168" z3="6.09541916">
                           <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="H" id="a17" x3="-2.20647066" y3="-0.31465905" z3="9.34561305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06970147" y3="-2.04577358" z3="8.71044382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.16062903" y3="-2.83240972" z3="7.93760632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.16643756" y3="-2.54969834" z3="9.69409845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30636966" y3="-1.3901925" z3="8.60114603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.42798403" y3="-0.64976372" z3="9.41855059">
                           <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="a24" x3="1.49194571" y3="-2.36037871" z3="8.62010165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.42379757" y3="-1.79368525" z3="8.43042009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38742389" y3="-3.0688679" z3="7.77629035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.65140432" y3="-3.14887199" z3="9.91994549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73647938" y3="-2.46739311" z3="10.78684592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.78622163" y3="-3.80941084" z3="10.10179934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55718465" y3="-3.78216349" z3="9.89893213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62738447" y3="-2.06169194" z3="6.1775342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31030678" y3="-0.38661016" z3="7.18426509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59162783" y3="0.412336" z3="6.96679469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.05544356" y3="1.78006303" z3="6.56447166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.32401469" y3="2.5035508" z3="6.16650713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.01719666" y3="2.29810839" z3="6.75407472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22411984" y3="1.0185051" z3="5.77903428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51644868" y3="1.12315353" z3="7.83487047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.40258021" y3="1.89101461" z3="8.62615696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.26326394" y3="0.40060718" z3="8.21667582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.18241599" y3="0.38341747" z3="7.6400421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26380456" y3="-0.33010114" z3="6.79872267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9622815" y3="-0.22310555" z3="8.53485158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02226633" y3="1.33429003" z3="7.39821832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97776013" y3="2.09519472" z3="6.43531531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.41300211" y3="1.55851998" z3="8.31220327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0908,.0689,1.6823;-1.3869,-.7753,1.5563;-1.6135,.7996,2.3581;-2.2164,.5546,.6969;-3.4266,-.4179,2.2448;-3.9128,-1.0717,1.4944;-4.0992,.4508,2.3806;-3.3132,-1.1729,3.5717;-2.6679,-2.063,3.4365;-4.2992,-1.5722,3.8613;-2.7935,-.3327,4.7327;-3.366,.6161,4.8039;-1.7407,-.0364,4.5729;-2.9187,-1.0368,6.0954;-2.244,-1.0638,8.5237;-3.1747,-1.6443,8.657;-2.2065,-.3147,9.3456;-1.0697,-2.0458,8.7104;-1.1606,-2.8324,7.9376;-1.1664,-2.5497,9.6941;.3064,-1.3902,8.6011;.428,-.6498,9.4186;.3383,-.8167,7.6578;1.4919,-2.3604,8.6201;2.4238,-1.7937,8.4304;1.3874,-3.0689,7.7763;1.6514,-3.1489,9.9199;1.7365,-2.4674,10.7868;.7862,-3.8094,10.1018;2.5572,-3.7822,9.8989;-3.6274,-2.0617,6.1775;-2.3103,-.3866,7.1843;-1.5916,.4123,6.9668;-7.0554,1.7801,6.5645;-6.324,2.5036,6.1665;-8.0172,2.2981,6.7541;-7.2241,1.0185,5.779;-6.5164,1.1232,7.8349;-6.4026,1.891,8.6262;-7.2633,.4006,8.2167;-5.1824,.3834,7.64;-5.2638,-.3301,6.7987;-4.9623,-.2231,8.5349;-4.0223,1.3343,7.3982;-3.9778,2.0952,6.4353;-3.413,1.5585,8.3122;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720740554421</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">0.007870510853 0.001028534580 0.026573629375 0.008512968655</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="132">-0.003782560 -0.002156331 0.000064127 0.000069222 0.000102108 0.000117121 0.000258164 0.000473924 0.000887069 0.001123134 0.001482293 0.002032243 0.002376943 0.002982654 0.003620697 0.004165950 0.004795935 0.005684699 0.005941430 0.008742941 0.009220760 0.011422846 0.011700398 0.015096966 0.017707203 0.019025897 0.023089557 0.024346485 0.026841675 0.031493718 0.032678828 0.033008156 0.033345763 0.033627447 0.034166193 0.036435415 0.043495299 0.045997293 0.046722660 0.047332757 0.048651942 0.050608003 0.051777738 0.052492796 0.053029146 0.055460764 0.057027769 0.057884296 0.060202623 0.065388670 0.068772936 0.070561563 0.072507903 0.075295752 0.075564957 0.076924797 0.077803266 0.080462169 0.082133301 0.088644802 0.091628892 0.098355038 0.098623765 0.099756915 0.109843600 0.112131533 0.113033228 0.113792651 0.126949830 0.130907768 0.135572240 0.136581245 0.139197099 0.140001149 0.147016998 0.151688544 0.157346441 0.160678273 0.169716997 0.172735646 0.175584038 0.182325056 0.194218016 0.203201575 0.212074309 0.215080023 0.218924854 0.237719612 0.248857694 0.256047847 0.294164673 0.309959710 0.353622444 0.378021967 0.411131304 0.452819377 0.498086325 0.513136215 0.584015113 0.603339284 0.617231286 0.625125486 0.674292782 0.730264109 0.739408042 0.752402367 0.758813573 0.773000944 0.775224073 0.776586993 0.781933538 0.782397022 0.785527848 0.802159287 0.802996318 0.818789259 0.819716477 0.840917047 0.843702501 0.850452589 0.854273244 0.867558228 0.893858348 0.899377315 0.900025868 0.907490977 0.911794191 0.913418548 0.917855932 0.966777750 1.349481472 1.480926632</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09285455" y3="0.07678711" z3="1.67930518">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.62303158" y3="0.81263636" z3="2.3546011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.22110426" y3="0.55971396" z3="0.6928882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42528066" y3="-0.42048403" z3="2.24044329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.90522814" y3="-1.07905056" z3="1.49007869">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.65572742" y3="-2.05960834" z3="3.43301606">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-4.29070133" y3="-1.58019542" z3="3.85664338">
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                        <atom elementType="C" id="a11" x3="-2.79446594" y3="-0.33075259" z3="4.729486">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <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="a18" x3="-1.07537932" y3="-2.04257506" z3="8.70220273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30161824" y3="-1.38842453" z3="8.59674037">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.41907978" y3="-1.79466382" z3="8.43395791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38365866" y3="-3.06959666" z3="7.77787444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.64016042" y3="-3.14715281" z3="9.92247179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54619574" y3="-3.78021067" z3="9.90571412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.645075" y3="-2.05444196" z3="6.17675133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31743074" y3="-0.37557738" z3="7.18427087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59123369" y3="0.41613354" z3="6.96595749">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.00090205" y3="2.28849679" z3="6.7471602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2181876" y3="0.9963972" z3="5.79040175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50480485" y3="1.12557822" z3="7.84236208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38836126" y3="1.905033" z3="8.62211435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.2529225" y3="0.41061326" z3="8.23639642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.17299845" y3="0.37937131" z3="7.65628642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25928675" y3="-0.34513923" z3="6.8252963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95646798" y3="-0.21513002" z3="8.55994801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00561132" y3="1.32045339" z3="7.39982098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97143789" y3="2.0805954" z3="6.43216671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.40530591" y3="1.55954409" z3="8.31181075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0929,.0768,1.6793;-1.3816,-.7616,1.5557;-1.623,.8126,2.3546;-2.2211,.5597,.6929;-3.4253,-.4205,2.2404;-3.9052,-1.0791,1.4901;-4.1053,.4427,2.3749;-3.3074,-1.1739,3.5677;-2.6557,-2.0596,3.433;-4.2907,-1.5802,3.8566;-2.7945,-.3308,4.7295;-3.3742,.6144,4.8039;-1.7435,-.0252,4.5724;-2.9232,-1.0328,6.0916;-2.2489,-1.0592,8.5209;-3.1794,-1.6399,8.6529;-2.2103,-.313,9.3451;-1.0754,-2.0426,8.7022;-1.1668,-2.8261,7.9262;-1.1729,-2.5509,9.6833;.3016,-1.3884,8.5967;.421,-.6475,9.414;.3377,-.8154,7.6532;1.486,-2.3601,8.6211;2.4191,-1.7947,8.434;1.3837,-3.0696,7.7779;1.6402,-3.1472,9.9225;1.7216,-2.4648,10.7891;.7745,-3.8078,10.1016;2.5462,-3.7802,9.9057;-3.6451,-2.0544,6.1768;-2.3174,-.3756,7.1843;-1.5912,.4161,6.966;-7.0449,1.7653,6.5635;-6.3132,2.478,6.1547;-8.0009,2.2885,6.7472;-7.2182,.9964,5.7904;-6.5048,1.1256,7.8424;-6.3884,1.905,8.6221;-7.2529,.4106,8.2364;-5.173,.3794,7.6563;-5.2593,-.3451,6.8253;-4.9565,-.2151,8.5599;-4.0056,1.3205,7.3998;-3.9714,2.0806,6.4322;-3.4053,1.5595,8.3118;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720818986310</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">0.008242317311 0.000985898552 0.031462389776 0.008512195967</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="132">-0.004501720 -0.000878524 0.000069162 0.000069718 0.000117031 0.000123895 0.000285514 0.000480236 0.000887157 0.001125376 0.001485638 0.002033563 0.002376802 0.002982767 0.003620641 0.004164625 0.004796513 0.005685360 0.005950611 0.008770241 0.009598057 0.011587359 0.011747201 0.015195029 0.017719569 0.019044191 0.023100694 0.024478918 0.026844769 0.031494551 0.032678682 0.033008120 0.033517018 0.033628205 0.034184042 0.036481837 0.043844021 0.046047372 0.046796101 0.047348932 0.048696526 0.050609461 0.051777877 0.052493480 0.053042457 0.055469328 0.057053898 0.057883567 0.060201273 0.065398753 0.068773026 0.070561839 0.072527448 0.075295845 0.075570948 0.076924816 0.077807355 0.080473411 0.082134710 0.088661191 0.091642159 0.098360083 0.098624615 0.099757015 0.109859697 0.112135091 0.113033852 0.113805289 0.127027610 0.130929205 0.135572239 0.136597434 0.139222198 0.140001110 0.147031010 0.151756315 0.157571292 0.160736897 0.169717777 0.172746809 0.175584342 0.182372750 0.194223782 0.203329204 0.212240175 0.215105351 0.219394245 0.237718507 0.248863588 0.256341546 0.294173311 0.310343889 0.353775121 0.378167023 0.411132239 0.452872291 0.498520333 0.513195101 0.584048756 0.603352784 0.617241438 0.625134871 0.674331797 0.731035071 0.739415348 0.752402382 0.758828287 0.773013490 0.775265566 0.776667095 0.781933849 0.782485690 0.785527972 0.802171703 0.803000559 0.818793532 0.819742497 0.840928832 0.843731976 0.850459208 0.854272981 0.867582703 0.893864136 0.899377931 0.900026338 0.907498070 0.911887267 0.913429989 0.917871123 0.968129064 1.349531334 1.485152909</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.0956169" y3="0.08755698" z3="1.6773766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37657592" y3="-0.74412015" z3="1.55403968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.63371997" y3="0.82671971" z3="2.35441021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.22632869" y3="0.57044551" z3="0.69128796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.4245641" y3="-0.42230205" z3="2.23565346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.89727403" y3="-1.08415912" z3="1.48368118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11239954" y3="0.434691" z3="2.36974613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30257991" y3="-1.17576069" z3="3.56252589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.64349621" y3="-2.05599945" z3="3.42752897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.28284848" y3="-1.5897971" z3="3.85070189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79780746" y3="-0.32957337" z3="4.72572143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37915972" y3="0.61391522" z3="4.79326797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74711383" y3="-0.02341483" z3="4.57293267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92879846" y3="-1.03093375" z3="6.08901105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24865871" y3="-1.06265512" z3="8.51624308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.18004793" y3="-1.64239446" z3="8.6463668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21233058" y3="-0.31495632" z3="9.33960738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07580034" y3="-2.04574474" z3="8.70218641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.16647377" y3="-2.8301512" z3="7.92717134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17499773" y3="-2.55184472" z3="9.68416855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30136429" y3="-1.39207077" z3="8.59703715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.41992609" y3="-0.64921355" z3="9.41265079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3390035" y3="-0.82136841" z3="7.65218783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.48527951" y3="-2.36397466" z3="8.62506855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.41898328" y3="-1.79883424" z3="8.44024845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38509786" y3="-3.07386148" z3="7.78190261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.635797" y3="-3.15064883" z3="9.9270924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71212513" y3="-2.46813891" z3="10.79405293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.77083944" y3="-3.81324156" z3="10.10262679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54331373" y3="-3.78165215" z3="9.91397729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.65348916" y3="-2.04801489" z3="6.17312618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31112741" y3="-0.38466856" z3="7.17747881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58671114" y3="0.40857577" z3="6.95850798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.04787275" y3="1.74970536" z3="6.56122184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.31884455" y3="2.45850188" z3="6.13721824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.00633493" y3="2.27344944" z3="6.73885453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22091221" y3="0.96493481" z3="5.80180899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50277553" y3="1.13326152" z3="7.84931141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38688493" y3="1.92526274" z3="8.61632187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24626904" y3="0.42077915" z3="8.25631941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.16814724" y3="0.39105776" z3="7.6711003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25061192" y3="-0.34693931" z3="6.85111379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94445027" y3="-0.18909482" z3="8.5824517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01030795" y3="1.33786077" z3="7.40012968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97950931" y3="2.08963483" z3="6.42997783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38485805" y3="1.569633" z3="8.30247221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0956,.0876,1.6774;-1.3766,-.7441,1.554;-1.6337,.8267,2.3544;-2.2263,.5704,.6913;-3.4246,-.4223,2.2357;-3.8973,-1.0842,1.4837;-4.1124,.4347,2.3697;-3.3026,-1.1758,3.5625;-2.6435,-2.056,3.4275;-4.2828,-1.5898,3.8507;-2.7978,-.3296,4.7257;-3.3792,.6139,4.7933;-1.7471,-.0234,4.5729;-2.9288,-1.0309,6.089;-2.2487,-1.0627,8.5162;-3.18,-1.6424,8.6464;-2.2123,-.315,9.3396;-1.0758,-2.0457,8.7022;-1.1665,-2.8302,7.9272;-1.175,-2.5518,9.6842;.3014,-1.3921,8.597;.4199,-.6492,9.4127;.339,-.8214,7.6522;1.4853,-2.364,8.6251;2.419,-1.7988,8.4402;1.3851,-3.0739,7.7819;1.6358,-3.1506,9.9271;1.7121,-2.4681,10.7941;.7708,-3.8132,10.1026;2.5433,-3.7817,9.914;-3.6535,-2.048,6.1731;-2.3111,-.3847,7.1775;-1.5867,.4086,6.9585;-7.0479,1.7497,6.5612;-6.3188,2.4585,6.1372;-8.0063,2.2734,6.7389;-7.2209,.9649,5.8018;-6.5028,1.1333,7.8493;-6.3869,1.9253,8.6163;-7.2463,.4208,8.2563;-5.1681,.3911,7.6711;-5.2506,-.3469,6.8511;-4.9445,-.1891,8.5825;-4.0103,1.3379,7.4001;-3.9795,2.0896,6.43;-3.3849,1.5696,8.3025;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720876370906</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">0.003493600291 0.000536306236 0.027918948846 0.008513470919</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="132">-0.004943118 -0.000521877 0.000069270 0.000094546 0.000117313 0.000120579 0.000407864 0.000516363 0.000895509 0.001128094 0.001491568 0.002033525 0.002376649 0.002983051 0.003622802 0.004171520 0.004796747 0.005685810 0.005959913 0.008769840 0.009609122 0.011597668 0.011811221 0.015222850 0.017721854 0.019048783 0.023120517 0.024511247 0.026847284 0.031523467 0.032688219 0.033008906 0.033575962 0.033631784 0.034191749 0.036593586 0.043964893 0.046063387 0.046815465 0.047357257 0.048706106 0.050609157 0.051777930 0.052493326 0.053040656 0.055467064 0.057060024 0.057883349 0.060198031 0.065397691 0.068774980 0.070561392 0.072531926 0.075303588 0.075575461 0.076924750 0.077812671 0.080485436 0.082135237 0.088686107 0.091641370 0.098384036 0.098624580 0.099758577 0.109858061 0.112135919 0.113034284 0.113805279 0.127054475 0.130929242 0.135573466 0.136607736 0.139242357 0.140008739 0.147029224 0.151793246 0.157707867 0.160760616 0.169717855 0.172782445 0.175593009 0.182369119 0.194227949 0.203365015 0.212313235 0.215115930 0.219944961 0.237756835 0.248897716 0.256339528 0.294192673 0.310398898 0.353777339 0.378168847 0.411132232 0.452871631 0.498641166 0.513218246 0.584048105 0.603354610 0.617427274 0.625138344 0.674339383 0.731529515 0.739417202 0.752402519 0.758835861 0.773024710 0.775311178 0.776832266 0.781933933 0.782493292 0.785527900 0.802173991 0.803000483 0.818816581 0.819810418 0.840929207 0.843732625 0.850459387 0.854272365 0.867582177 0.893864930 0.899384304 0.900026712 0.907533640 0.911892209 0.913436279 0.917871624 0.968124827 1.350345363 1.485560836</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09991734" y3="0.09607664" z3="1.67376016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37221177" y3="-0.72852109" z3="1.55283273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.64648269" y3="0.84106015" z3="2.35033496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.23428166" y3="0.57611133" z3="0.68667787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42433837" y3="-0.42652127" z3="2.23094891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.8893859" y3="-1.09444352" z3="1.47939814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.12118639" y3="0.42360246" z3="2.36281461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29599499" y3="-1.17686886" z3="3.55909071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.62751302" y3="-2.05050034" z3="3.4261351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27237436" y3="-1.60034644" z3="3.84705906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80212874" y3="-0.32369504" z3="4.72205362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39676389" y3="0.61307048" z3="4.7894823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75460267" y3="-0.00284676" z3="4.57087634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92991587" y3="-1.02525479" z3="6.08479976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24946094" y3="-1.06208133" z3="8.51148272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.18200533" y3="-1.63997528" z3="8.64057924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21116656" y3="-0.31551663" z3="9.33556131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0784846" y3="-2.04742036" z3="8.69717586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.16814454" y3="-2.8309534" z3="7.9209059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17964722" y3="-2.55528865" z3="9.67829969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29919088" y3="-1.39448633" z3="8.595493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.41581747" y3="-0.65183316" z3="9.41156485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33912308" y3="-0.82377944" z3="7.65082183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.48205399" y3="-2.36732503" z3="8.62722433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.41710606" y3="-1.80367563" z3="8.44464195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38322176" y3="-3.07791928" z3="7.78451067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6261163" y3="-3.15229314" z3="9.93099725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70184483" y3="-2.46810321" z3="10.79660656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.75774698" y3="-3.81092146" z3="10.10493577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53117016" y3="-3.78694853" z3="9.92234009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.65928292" y3="-2.03854056" z3="6.17149523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31204314" y3="-0.38032039" z3="7.17381205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5815232" y3="0.40739078" z3="6.95501361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.0423605" y3="1.73300265" z3="6.55861334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.31461824" y3="2.43745035" z3="6.12668559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.00331355" y3="2.25564314" z3="6.72693397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2110215" y3="0.93701586" z3="5.81048714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49592325" y3="1.13756692" z3="7.85573189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38299636" y3="1.94179789" z3="8.61086913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23802139" y3="0.4296959" z3="8.27352945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.15898795" y3="0.39600055" z3="7.6881351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23985191" y3="-0.35408527" z3="6.87882824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93473666" y3="-0.16986305" z3="8.6081594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99971856" y3="1.33809509" z3="7.40318565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98030672" y3="2.08859051" z3="6.42871561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37664761" y3="1.57861375" z3="8.29828758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.0999,.0961,1.6738;-1.3722,-.7285,1.5528;-1.6465,.8411,2.3503;-2.2343,.5761,.6867;-3.4243,-.4265,2.2309;-3.8894,-1.0944,1.4794;-4.1212,.4236,2.3628;-3.296,-1.1769,3.5591;-2.6275,-2.0505,3.4261;-4.2724,-1.6003,3.8471;-2.8021,-.3237,4.7221;-3.3968,.6131,4.7895;-1.7546,-.0028,4.5709;-2.9299,-1.0253,6.0848;-2.2495,-1.0621,8.5115;-3.182,-1.64,8.6406;-2.2112,-.3155,9.3356;-1.0785,-2.0474,8.6972;-1.1681,-2.831,7.9209;-1.1796,-2.5553,9.6783;.2992,-1.3945,8.5955;.4158,-.6518,9.4116;.3391,-.8238,7.6508;1.4821,-2.3673,8.6272;2.4171,-1.8037,8.4446;1.3832,-3.0779,7.7845;1.6261,-3.1523,9.931;1.7018,-2.4681,10.7966;.7577,-3.8109,10.1049;2.5312,-3.7869,9.9223;-3.6593,-2.0385,6.1715;-2.312,-.3803,7.1738;-1.5815,.4074,6.955;-7.0424,1.733,6.5586;-6.3146,2.4375,6.1267;-8.0033,2.2556,6.7269;-7.211,.937,5.8105;-6.4959,1.1376,7.8557;-6.383,1.9418,8.6109;-7.238,.4297,8.2735;-5.159,.396,7.6881;-5.2399,-.3541,6.8788;-4.9347,-.1699,8.6082;-3.9997,1.3381,7.4032;-3.9803,2.0886,6.4287;-3.3766,1.5786,8.2983;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720932172068</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">0.004236822554 0.000566009975 0.030638247746 0.008512838861</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="132">-0.005063063 -0.000631080 0.000069661 0.000104076 0.000117140 0.000132171 0.000475844 0.000664636 0.000925137 0.001132283 0.001494219 0.002033742 0.002376612 0.002983246 0.003622299 0.004171832 0.004809026 0.005690399 0.006009594 0.008785521 0.009690945 0.011620026 0.011807500 0.015220722 0.017728790 0.019053393 0.023143934 0.024508668 0.026849257 0.031587408 0.032741623 0.033009832 0.033581451 0.033649040 0.034191082 0.036753382 0.043966022 0.046064019 0.046814008 0.047357197 0.048706441 0.050608733 0.051777842 0.052493659 0.053043522 0.055468146 0.057059108 0.057887403 0.060197668 0.065406730 0.068773597 0.070564396 0.072575239 0.075315656 0.075584195 0.076924705 0.077834449 0.080495159 0.082135038 0.088721453 0.091665274 0.098410952 0.098626208 0.099763242 0.109865705 0.112136978 0.113036652 0.113804806 0.127062039 0.130929534 0.135573383 0.136618194 0.139248812 0.140014267 0.147040666 0.151817286 0.157805104 0.160785313 0.169717986 0.172791181 0.175599979 0.182406809 0.194228975 0.203360816 0.212315711 0.215110349 0.220313422 0.237775355 0.248890276 0.256341243 0.294198510 0.310397682 0.353778788 0.378171378 0.411132156 0.452874163 0.498730000 0.513230396 0.584050883 0.603354555 0.617674570 0.625168431 0.674402201 0.732054056 0.739417418 0.752402725 0.758839358 0.773027985 0.775328634 0.776918000 0.781933898 0.782528900 0.785530268 0.802174048 0.803000713 0.818841778 0.819901276 0.840931867 0.843739970 0.850459373 0.854274931 0.867586211 0.893866013 0.899388848 0.900026204 0.907547613 0.911892230 0.913436791 0.917871622 0.968194909 1.351447844 1.485596690</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.10251838" y3="0.10660779" z3="1.67344672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.36786834" y3="-0.71181764" z3="1.55368643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.65680868" y3="0.85506556" z3="2.3511275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.23869419" y3="0.58562674" z3="0.68621133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42377567" y3="-0.42669023" z3="2.22769674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88205145" y3="-1.09747519" z3="1.47476137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.12730531" y3="0.41770519" z3="2.35914299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29288794" y3="-1.17706671" z3="3.55522555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61949963" y3="-2.04654947" z3="3.42170663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.26697527" y3="-1.60589352" z3="3.84205251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80428286" y3="-0.32385374" z3="4.71976959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39660795" y3="0.61240913" z3="4.78645228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75705451" y3="-0.0051591" z3="4.57283474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.93750661" y3="-1.02363265" z3="6.08232586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25575007" y3="-1.05970017" z3="8.50862789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.18785766" y3="-1.63808407" z3="8.63755701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21786523" y3="-0.31401517" z3="9.33372542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0844949" y3="-2.04448761" z3="8.69090661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.17445221" y3="-2.82573502" z3="7.91242987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18630901" y3="-2.55482861" z3="9.67037586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29390934" y3="-1.39247108" z3="8.59203808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.40876062" y3="-0.64898218" z3="9.40756581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33812798" y3="-0.82264207" z3="7.64686096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.47593691" y3="-2.3664722" z3="8.62867179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.41181332" y3="-1.80353793" z3="8.44828948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37943252" y3="-3.0780044" z3="7.78643893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.61671222" y3="-3.15037552" z3="9.93345026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68979855" y3="-2.46580991" z3="10.7990242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.74891833" y3="-3.81001362" z3="10.10561838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52234917" y3="-3.78402138" z3="9.92732443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67018547" y3="-2.03475914" z3="6.16984494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31875553" y3="-0.37740767" z3="7.17182195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58354094" y3="0.40533069" z3="6.95104654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.03355891" y3="1.71583969" z3="6.55617526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.30528479" y3="2.41195105" z3="6.10938992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.99307553" y3="2.2431507" z3="6.71904313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20615948" y3="0.90637761" z3="5.82261186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48434442" y3="1.14244716" z3="7.86222705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.36636708" y3="1.95942229" z3="8.60241157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22644783" y3="0.44334406" z3="8.29501763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.150427" y3="0.39524249" z3="7.70346736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23493556" y3="-0.36681235" z3="6.90538381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92694922" y3="-0.15771415" z3="8.63178751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9894732" y3="1.33080181" z3="7.40218329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9749362" y3="2.07634445" z3="6.42479673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35472072" y3="1.5768023" z3="8.29533444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1025,.1066,1.6734;-1.3679,-.7118,1.5537;-1.6568,.8551,2.3511;-2.2387,.5856,.6862;-3.4238,-.4267,2.2277;-3.8821,-1.0975,1.4748;-4.1273,.4177,2.3591;-3.2929,-1.1771,3.5552;-2.6195,-2.0465,3.4217;-4.267,-1.6059,3.8421;-2.8043,-.3239,4.7198;-3.3966,.6124,4.7865;-1.7571,-.0052,4.5728;-2.9375,-1.0236,6.0823;-2.2558,-1.0597,8.5086;-3.1879,-1.6381,8.6376;-2.2179,-.314,9.3337;-1.0845,-2.0445,8.6909;-1.1745,-2.8257,7.9124;-1.1863,-2.5548,9.6704;.2939,-1.3925,8.592;.4088,-.649,9.4076;.3381,-.8226,7.6469;1.4759,-2.3665,8.6287;2.4118,-1.8035,8.4483;1.3794,-3.078,7.7864;1.6167,-3.1504,9.9335;1.6898,-2.4658,10.799;.7489,-3.81,10.1056;2.5223,-3.784,9.9273;-3.6702,-2.0348,6.1698;-2.3188,-.3774,7.1718;-1.5835,.4053,6.951;-7.0336,1.7158,6.5562;-6.3053,2.412,6.1094;-7.9931,2.2432,6.719;-7.2062,.9064,5.8226;-6.4843,1.1424,7.8622;-6.3664,1.9594,8.6024;-7.2264,.4433,8.295;-5.1504,.3952,7.7035;-5.2349,-.3668,6.9054;-4.9269,-.1577,8.6318;-3.9895,1.3308,7.4022;-3.9749,2.0763,6.4248;-3.3547,1.5768,8.2953;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720979013344</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">0.003230230168 0.000576409207 0.030927679572 0.008512356280</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="132">-0.005173080 -0.000530657 0.000074311 0.000109164 0.000124811 0.000138375 0.000475734 0.000664205 0.000931355 0.001133221 0.001558784 0.002037709 0.002381304 0.002983736 0.003625818 0.004176982 0.004833564 0.005692907 0.006037498 0.008789072 0.009782291 0.011661713 0.011808918 0.015219776 0.017738803 0.019088639 0.023154531 0.024511872 0.026858919 0.031641501 0.032831765 0.033009669 0.033587168 0.033666802 0.034192890 0.036920937 0.043968872 0.046065648 0.046815534 0.047364902 0.048714527 0.050608934 0.051777843 0.052493675 0.053050342 0.055469063 0.057058359 0.057886833 0.060195166 0.065411966 0.068772978 0.070570989 0.072608427 0.075327438 0.075599519 0.076925048 0.077854953 0.080506782 0.082135870 0.088742489 0.091674302 0.098443623 0.098628636 0.099767842 0.109873503 0.112137947 0.113038770 0.113805641 0.127071087 0.130932480 0.135575028 0.136632623 0.139256526 0.140021931 0.147053187 0.151834725 0.157882678 0.160823631 0.169718500 0.172810018 0.175632086 0.182471823 0.194229153 0.203385699 0.212317161 0.215110865 0.220721385 0.237844513 0.248927930 0.256348729 0.294200377 0.310397303 0.353779782 0.378172414 0.411134710 0.452876831 0.498960488 0.513248179 0.584054945 0.603355068 0.617946661 0.625246070 0.674474199 0.732701049 0.739418493 0.752402882 0.758851732 0.773037227 0.775373539 0.777182554 0.781935030 0.782538363 0.785533894 0.802174090 0.803003683 0.818877870 0.820062795 0.840947812 0.843738916 0.850460624 0.854275112 0.867589573 0.893868667 0.899389246 0.900027723 0.907622139 0.911904671 0.913437593 0.917871568 0.968251976 1.352210536 1.485617955</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.1075355" y3="0.11844925" z3="1.67252743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.36387417" y3="-0.69216165" z3="1.55348168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.67107317" y3="0.87105434" z3="2.35181102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.24688644" y3="0.59704397" z3="0.68550013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42426799" y3="-0.42952654" z3="2.22395625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.87445033" y3="-1.10444433" z3="1.46962191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.13703009" y3="0.40748867" z3="2.3551098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28692395" y3="-1.18006211" z3="3.55102972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60513903" y3="-2.04349158" z3="3.41710479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25757985" y3="-1.61791503" z3="3.83751186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80677104" y3="-0.32185219" z3="4.71614893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40950274" y3="0.61040543" z3="4.78134267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.76108395" y3="0.00830653" z3="4.57157138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.93862807" y3="-1.02104058" z3="6.07864571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25801976" y3="-1.06051823" z3="8.5052574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.19084281" y3="-1.63803392" z3="8.63271229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21999319" y3="-0.31562832" z3="9.33089594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08765808" y3="-2.04638077" z3="8.68796041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.17681012" y3="-2.82697274" z3="7.90878957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19071605" y3="-2.55767078" z3="9.66687058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29082353" y3="-1.39454107" z3="8.59111531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.40410497" y3="-0.65032143" z3="9.40617924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33653187" y3="-0.82558147" z3="7.64565498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.47237645" y3="-2.36868963" z3="8.63089766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40885472" y3="-1.80636335" z3="8.45193698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37713846" y3="-3.0810189" z3="7.78923101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.60930686" y3="-3.15111983" z3="9.93696171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67927541" y3="-2.46542033" z3="10.80190241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.74085968" y3="-3.81053793" z3="10.10706116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5150528" y3="-3.78471324" z3="9.93461897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67371508" y3="-2.02945921" z3="6.16716277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32055896" y3="-0.37561597" z3="7.16918928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58031107" y3="0.40229449" z3="6.94787144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.02876059" y3="1.69901737" z3="6.55295441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.29849914" y3="2.38102337" z3="6.09032314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.98360562" y3="2.23464591" z3="6.7092479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20893269" y3="0.87707081" z3="5.83658737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47596998" y3="1.14918599" z3="7.86757516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.35525953" y3="1.97998785" z3="8.59200643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21702737" y3="0.45899275" z3="8.31607494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.14211196" y3="0.39953801" z3="7.71722164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22800416" y3="-0.37364824" z3="6.93035219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91673907" y3="-0.13939583" z3="8.6532972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.97971481" y3="1.33042378" z3="7.40273883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97348529" y3="2.07360972" z3="6.4214782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35081192" y3="1.58404319" z3="8.29039846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1075,.1184,1.6725;-1.3639,-.6922,1.5535;-1.6711,.8711,2.3518;-2.2469,.597,.6855;-3.4243,-.4295,2.224;-3.8745,-1.1044,1.4696;-4.137,.4075,2.3551;-3.2869,-1.1801,3.551;-2.6051,-2.0435,3.4171;-4.2576,-1.6179,3.8375;-2.8068,-.3219,4.7161;-3.4095,.6104,4.7813;-1.7611,.0083,4.5716;-2.9386,-1.021,6.0786;-2.258,-1.0605,8.5053;-3.1908,-1.638,8.6327;-2.22,-.3156,9.3309;-1.0877,-2.0464,8.688;-1.1768,-2.827,7.9088;-1.1907,-2.5577,9.6669;.2908,-1.3945,8.5911;.4041,-.6503,9.4062;.3365,-.8256,7.6457;1.4724,-2.3687,8.6309;2.4089,-1.8064,8.4519;1.3771,-3.081,7.7892;1.6093,-3.1511,9.937;1.6793,-2.4654,10.8019;.7409,-3.8105,10.1071;2.5151,-3.7847,9.9346;-3.6737,-2.0295,6.1672;-2.3206,-.3756,7.1692;-1.5803,.4023,6.9479;-7.0288,1.699,6.553;-6.2985,2.381,6.0903;-7.9836,2.2346,6.7092;-7.2089,.8771,5.8366;-6.476,1.1492,7.8676;-6.3553,1.98,8.592;-7.217,.459,8.3161;-5.1421,.3995,7.7172;-5.228,-.3736,6.9304;-4.9167,-.1394,8.6533;-3.9797,1.3304,7.4027;-3.9735,2.0736,6.4215;-3.3508,1.584,8.2904;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721026399835</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">0.002946487218 0.000499760978 0.033289633994 0.008513913145</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="132">-0.005242811 -0.000537545 0.000073334 0.000109161 0.000125477 0.000163453 0.000478450 0.000707330 0.000945039 0.001133507 0.001641815 0.002054897 0.002398545 0.002988927 0.003633431 0.004186819 0.004868464 0.005694629 0.006052715 0.008788833 0.009819818 0.011674325 0.011808939 0.015222101 0.017747287 0.019183251 0.023154270 0.024519421 0.026875219 0.031674135 0.032914227 0.033019794 0.033592326 0.033683151 0.034200673 0.037053600 0.043969449 0.046068817 0.046818160 0.047385048 0.048728814 0.050610173 0.051777945 0.052493735 0.053051803 0.055469153 0.057058848 0.057886336 0.060197482 0.065411318 0.068771887 0.070578255 0.072605929 0.075342615 0.075616962 0.076928438 0.077854204 0.080511258 0.082138340 0.088758090 0.091676374 0.098453738 0.098628255 0.099769702 0.109879028 0.112140492 0.113043305 0.113804813 0.127078915 0.130939846 0.135594682 0.136650740 0.139255680 0.140020874 0.147070448 0.151848265 0.157948081 0.160877656 0.169719055 0.172808681 0.175643730 0.182525448 0.194229041 0.203376493 0.212312799 0.215116564 0.221062873 0.237879698 0.248914639 0.256364689 0.294199963 0.310401984 0.353780264 0.378173678 0.411136796 0.452877806 0.499244194 0.513270874 0.584058724 0.603355267 0.618200020 0.625329999 0.674550041 0.733506754 0.739421486 0.752402992 0.758856698 0.773041105 0.775397688 0.777399201 0.781935911 0.782542979 0.785542287 0.802175154 0.803009364 0.818897242 0.820162000 0.840969487 0.843840019 0.850462270 0.854292761 0.867592210 0.893869908 0.899390659 0.900033771 0.907657557 0.911918715 0.913437885 0.917872306 0.968333828 1.352603702 1.485617764</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.11187593" y3="0.13013482" z3="1.67307384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.36159988" y3="-0.67409273" z3="1.55442389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.68277949" y3="0.88563034" z3="2.3535964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.25379662" y3="0.60833383" z3="0.68620587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42470058" y3="-0.42849929" z3="2.22203073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.86898642" y3="-1.10530938" z3="1.46621431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.14338226" y3="0.40276228" z3="2.35395577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28404733" y3="-1.17992179" z3="3.54796649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60033991" y3="-2.04063407" z3="3.41218421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25256022" y3="-1.62033446" z3="3.83494795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80535774" y3="-0.3235687" z3="4.71385062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40331096" y3="0.60935807" z3="4.77982562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75974495" y3="0.0017735" z3="4.57172834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.94359845" y3="-1.02079333" z3="6.07599543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26422116" y3="-1.05946788" z3="8.50277377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.19663656" y3="-1.63734184" z3="8.63006622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22598668" y3="-0.3157041" z3="9.32943559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09346279" y3="-2.04491691" z3="8.6829176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.18201941" y3="-2.82449599" z3="7.90254424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19692191" y3="-2.55789258" z3="9.66081423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28534289" y3="-1.39320888" z3="8.58845486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.39689071" y3="-0.64873197" z3="9.40348352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33386677" y3="-0.82453519" z3="7.64287976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.46673689" y3="-2.3676184" z3="8.63179389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40368623" y3="-1.80547078" z3="8.45466715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3736708" y3="-3.08067018" z3="7.79045811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.60060898" y3="-3.14894853" z3="9.93886613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66878694" y3="-2.46247459" z3="10.80328942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.73177966" y3="-3.80818076" z3="10.10769515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50625368" y3="-3.7826648" z3="9.93911587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68181315" y3="-2.02711632" z3="6.1655373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32811841" y3="-0.37243301" z3="7.16781115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58142722" y3="0.3990616" z3="6.94532495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.02082519" y3="1.68136993" z3="6.54975205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.28989886" y3="2.3546675" z3="6.07347406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.97767332" y3="2.22039071" z3="6.69699289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20249094" y3="0.84378118" z3="5.84935285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46501668" y3="1.15577027" z3="7.87311201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3405865" y3="1.9995939" z3="8.58183622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.206355" y3="0.47508672" z3="8.33591475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.13351751" y3="0.40024372" z3="7.73211363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22346205" y3="-0.38364541" z3="6.95588684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.90952196" y3="-0.12650838" z3="8.67538889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96784587" y3="1.32209813" z3="7.40054567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96868511" y3="2.0602337" z3="6.41431476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32902535" y3="1.58534628" z3="8.28527523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1119,.1301,1.6731;-1.3616,-.6741,1.5544;-1.6828,.8856,2.3536;-2.2538,.6083,.6862;-3.4247,-.4285,2.222;-3.869,-1.1053,1.4662;-4.1434,.4028,2.354;-3.284,-1.1799,3.548;-2.6003,-2.0406,3.4122;-4.2526,-1.6203,3.8349;-2.8054,-.3236,4.7139;-3.4033,.6094,4.7798;-1.7597,.0018,4.5717;-2.9436,-1.0208,6.076;-2.2642,-1.0595,8.5028;-3.1966,-1.6373,8.6301;-2.226,-.3157,9.3294;-1.0935,-2.0449,8.6829;-1.182,-2.8245,7.9025;-1.1969,-2.5579,9.6608;.2853,-1.3932,8.5885;.3969,-.6487,9.4035;.3339,-.8245,7.6429;1.4667,-2.3676,8.6318;2.4037,-1.8055,8.4547;1.3737,-3.0807,7.7905;1.6006,-3.1489,9.9389;1.6688,-2.4625,10.8033;.7318,-3.8082,10.1077;2.5063,-3.7827,9.9391;-3.6818,-2.0271,6.1655;-2.3281,-.3724,7.1678;-1.5814,.3991,6.9453;-7.0208,1.6814,6.5498;-6.2899,2.3547,6.0735;-7.9777,2.2204,6.697;-7.2025,.8438,5.8494;-6.465,1.1558,7.8731;-6.3406,1.9996,8.5818;-7.2064,.4751,8.3359;-5.1335,.4002,7.7321;-5.2235,-.3836,6.9559;-4.9095,-.1265,8.6754;-3.9678,1.3221,7.4005;-3.9687,2.0602,6.4143;-3.329,1.5853,8.2853;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721066431679</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">0.002152588929 0.000478737682 0.027161057090 0.008514331616</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="132">-0.005571957 -0.000421373 0.000095492 0.000109185 0.000125828 0.000232299 0.000480710 0.000715311 0.000952454 0.001134670 0.001730067 0.002094617 0.002432502 0.003003813 0.003648454 0.004197721 0.004909687 0.005696193 0.006063563 0.008791347 0.009826544 0.011672052 0.011822996 0.015221314 0.017777011 0.019270253 0.023154614 0.024542163 0.026884629 0.031702229 0.032967856 0.033053166 0.033591614 0.033696229 0.034224689 0.037164859 0.043973215 0.046068828 0.046829843 0.047420686 0.048741247 0.050614604 0.051778013 0.052494102 0.053052490 0.055468253 0.057057672 0.057886163 0.060192323 0.065411179 0.068774950 0.070582483 0.072605229 0.075362559 0.075642609 0.076933801 0.077855331 0.080513646 0.082138728 0.088772007 0.091677541 0.098457760 0.098628360 0.099771216 0.109882099 0.112142428 0.113047853 0.113805940 0.127082513 0.130946573 0.135608521 0.136665490 0.139256669 0.140020312 0.147089435 0.151857277 0.157975546 0.160927141 0.169719682 0.172808758 0.175655171 0.182591903 0.194229058 0.203427879 0.212312240 0.215146819 0.221308167 0.237947876 0.249059857 0.256440163 0.294207099 0.310406282 0.353792262 0.378245832 0.411163229 0.452879361 0.499666744 0.513301356 0.584066661 0.603355264 0.618321915 0.625406702 0.674612428 0.733974235 0.739423125 0.752403166 0.758859296 0.773044454 0.775421508 0.777658686 0.781936243 0.782564035 0.785564887 0.802175451 0.803014640 0.818897636 0.820170175 0.841030263 0.843850917 0.850462543 0.854310263 0.867593912 0.893873759 0.899425853 0.900048940 0.907752507 0.911964503 0.913438483 0.917872347 0.968357339 1.352619700 1.485700716</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.119099" y3="0.14455886" z3="1.67196126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.35828275" y3="-0.65034319" z3="1.55286364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.7005767" y3="0.90407092" z3="2.3551138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.26507069" y3="0.62327587" z3="0.68593739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42641772" y3="-0.43193748" z3="2.21751409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.86129868" y3="-1.11310985" z3="1.45954274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.15619751" y3="0.39043473" z3="2.35008842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27760011" y3="-1.18452434" z3="3.54209036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58213913" y3="-2.03740256" z3="3.40471935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.24190125" y3="-1.63772563" z3="3.82821838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80917351" y3="-0.32288864" z3="4.70980558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41587026" y3="0.60682651" z3="4.77256595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.764266" y3="0.01192806" z3="4.57222083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.94816433" y3="-1.0193595" z3="6.07220694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26539567" y3="-1.06173333" z3="8.49860022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.19846549" y3="-1.63912514" z3="8.62366582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22905654" y3="-0.31775896" z3="9.32523308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0951981" y3="-2.0472999" z3="8.6817698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.18238518" y3="-2.82722103" z3="7.90168738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20092628" y3="-2.55957538" z3="9.65976156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28412884" y3="-1.39630086" z3="8.5897412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.39391332" y3="-0.65049555" z3="9.40379715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33543654" y3="-0.8291533" z3="7.64336389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.46513557" y3="-2.37105647" z3="8.63730417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40252976" y3="-1.80926698" z3="8.46153576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37386869" y3="-3.08516192" z3="7.79666852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5964623" y3="-3.15094405" z3="9.94549826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66151409" y3="-2.4637419" z3="10.80961544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.72837081" y3="-3.81146537" z3="10.1127094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50306015" y3="-3.78321653" z3="9.94847579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69273067" y3="-2.02069245" z3="6.16255332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32641799" y3="-0.37512466" z3="7.16335956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5759655" y3="0.39210097" z3="6.9393011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.01966981" y3="1.66667176" z3="6.54741081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.28894035" y3="2.32750645" z3="6.05516056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.96897609" y3="2.21316186" z3="6.69342055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21161173" y3="0.82170102" z3="5.86323145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.45799369" y3="1.16259463" z3="7.8759503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33096667" y3="2.01785129" z3="8.5693996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19631566" y3="0.48930423" z3="8.35371934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.12601327" y3="0.40741151" z3="7.74204396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21655046" y3="-0.3869781" z3="6.97678811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.89862069" y3="-0.1055338" z3="8.69251918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96165662" y3="1.32687661" z3="7.39902124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96743082" y3="2.06222589" z3="6.41164395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32104397" y3="1.59109195" z3="8.27808906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1191,.1446,1.672;-1.3583,-.6503,1.5529;-1.7006,.9041,2.3551;-2.2651,.6233,.6859;-3.4264,-.4319,2.2175;-3.8613,-1.1131,1.4595;-4.1562,.3904,2.3501;-3.2776,-1.1845,3.5421;-2.5821,-2.0374,3.4047;-4.2419,-1.6377,3.8282;-2.8092,-.3229,4.7098;-3.4159,.6068,4.7726;-1.7643,.0119,4.5722;-2.9482,-1.0194,6.0722;-2.2654,-1.0617,8.4986;-3.1985,-1.6391,8.6237;-2.2291,-.3178,9.3252;-1.0952,-2.0473,8.6818;-1.1824,-2.8272,7.9017;-1.2009,-2.5596,9.6598;.2841,-1.3963,8.5897;.3939,-.6505,9.4038;.3354,-.8292,7.6434;1.4651,-2.3711,8.6373;2.4025,-1.8093,8.4615;1.3739,-3.0852,7.7967;1.5965,-3.1509,9.9455;1.6615,-2.4637,10.8096;.7284,-3.8115,10.1127;2.5031,-3.7832,9.9485;-3.6927,-2.0207,6.1626;-2.3264,-.3751,7.1634;-1.576,.3921,6.9393;-7.0197,1.6667,6.5474;-6.2889,2.3275,6.0552;-7.969,2.2132,6.6934;-7.2116,.8217,5.8632;-6.458,1.1626,7.876;-6.331,2.0179,8.5694;-7.1963,.4893,8.3537;-5.126,.4074,7.742;-5.2166,-.387,6.9768;-4.8986,-.1055,8.6925;-3.9617,1.3269,7.399;-3.9674,2.0622,6.4116;-3.321,1.5911,8.2781;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721099162384</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">0.001515512941 0.000400644506 0.040318948069 0.008511021219</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="132">-0.005666011 -0.000579114 0.000092087 0.000109203 0.000127312 0.000364948 0.000480852 0.000753434 0.000976782 0.001134867 0.001780766 0.002127631 0.002499650 0.003024543 0.003674271 0.004222453 0.005002320 0.005696265 0.006062625 0.008804121 0.009841282 0.011730659 0.011868535 0.015222339 0.017802696 0.019365737 0.023160870 0.024554446 0.026888959 0.031711598 0.032972656 0.033072287 0.033594873 0.033699935 0.034272245 0.037203820 0.043973426 0.046069090 0.046834100 0.047472961 0.048740190 0.050617700 0.051778179 0.052494909 0.053054141 0.055467726 0.057057461 0.057887613 0.060191444 0.065411369 0.068796409 0.070580618 0.072638759 0.075370036 0.075672480 0.076943884 0.077856310 0.080515264 0.082144566 0.088776432 0.091679028 0.098457052 0.098630357 0.099771010 0.109881652 0.112148395 0.113054002 0.113819974 0.127092407 0.130951526 0.135620022 0.136672657 0.139271245 0.140022506 0.147098134 0.151863128 0.157981506 0.160962207 0.169719841 0.172833195 0.175653323 0.182603236 0.194228991 0.203428020 0.212342003 0.215227282 0.221490288 0.237961466 0.249076452 0.256664866 0.294211772 0.310407058 0.353807697 0.378365830 0.411185709 0.452879325 0.499979093 0.513334452 0.584069558 0.603357229 0.618339339 0.625410047 0.674618240 0.734127080 0.739423040 0.752403145 0.758860828 0.773045008 0.775423094 0.777753952 0.781937490 0.782586199 0.785614687 0.802175571 0.803022034 0.818919353 0.820247917 0.841097479 0.843939311 0.850485419 0.854389160 0.867593814 0.893875724 0.899575450 0.900097236 0.907776079 0.912039216 0.913442863 0.917872121 0.968369760 1.352778550 1.485704544</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.12542772" y3="0.155858" z3="1.67189129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.36062829" y3="-0.63358749" z3="1.55098186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.71177775" y3="0.91561484" z3="2.35659279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.27436033" y3="0.63592408" z3="0.68698834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.4282445" y3="-0.4287815" z3="2.21634641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.85950525" y3="-1.10953694" z3="1.45706207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.16121041" y3="0.38880125" z3="2.35104216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27618314" y3="-1.18284501" z3="3.53953676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58337636" y3="-2.03467683" z3="3.3995384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23861055" y3="-1.63397927" z3="3.82780733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80606269" y3="-0.3242932" z3="4.70687356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40961741" y3="0.60592887" z3="4.76978847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.76144294" y3="0.00690439" z3="4.56930747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.94903209" y3="-1.0194825" z3="6.06919507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26796457" y3="-1.06345829" z3="8.4957335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20128044" y3="-1.64041567" z3="8.61989408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2314462" y3="-0.32011847" z3="9.32287252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09807258" y3="-2.04933438" z3="8.67904841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.18385153" y3="-2.82870632" z3="7.89816085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20483675" y3="-2.5627338" z3="9.65635603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28108974" y3="-1.39774301" z3="8.5896171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.38880609" y3="-0.65182862" z3="9.40382882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33391874" y3="-0.83072505" z3="7.6433923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.46227884" y3="-2.37191951" z3="8.64008024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39995939" y3="-1.80999053" z3="8.4662259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37311221" y3="-3.08654252" z3="7.79966501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58997962" y3="-3.15070802" z3="9.94930959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.6526485" y3="-2.46252157" z3="10.81280627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.72090159" y3="-3.81054224" z3="10.1146969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.49633106" y3="-3.78343959" z3="9.9556727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69697" y3="-2.01808504" z3="6.16011058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32848773" y3="-0.37555765" z3="7.16086768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.57396287" y3="0.38770078" z3="6.93668532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.01585412" y3="1.64709807" z3="6.54206957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.2863792" y3="2.29933488" z3="6.03575958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.97068677" y3="2.19469025" z3="6.67420054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20426833" y3="0.78138207" z3="5.87632496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.44965864" y3="1.17152044" z3="7.8811307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32037667" y3="2.04182729" z3="8.55706239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1867053" y3="0.50776907" z3="8.37484611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.11848074" y3="0.41243902" z3="7.75585482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21095141" y3="-0.39111373" z3="7.00031816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.8906975" y3="-0.0890307" z3="8.71173704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.95323714" y3="1.3259272" z3="7.39709796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96721234" y3="2.05545576" z3="6.40348765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30613434" y3="1.59797741" z3="8.27002299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1254,.1559,1.6719;-1.3606,-.6336,1.551;-1.7118,.9156,2.3566;-2.2744,.6359,.687;-3.4282,-.4288,2.2163;-3.8595,-1.1095,1.4571;-4.1612,.3888,2.351;-3.2762,-1.1828,3.5395;-2.5834,-2.0347,3.3995;-4.2386,-1.634,3.8278;-2.8061,-.3243,4.7069;-3.4096,.6059,4.7698;-1.7614,.0069,4.5693;-2.949,-1.0195,6.0692;-2.268,-1.0635,8.4957;-3.2013,-1.6404,8.6199;-2.2314,-.3201,9.3229;-1.0981,-2.0493,8.679;-1.1839,-2.8287,7.8982;-1.2048,-2.5627,9.6564;.2811,-1.3977,8.5896;.3888,-.6518,9.4038;.3339,-.8307,7.6434;1.4623,-2.3719,8.6401;2.4,-1.81,8.4662;1.3731,-3.0865,7.7997;1.59,-3.1507,9.9493;1.6526,-2.4625,10.8128;.7209,-3.8105,10.1147;2.4963,-3.7834,9.9557;-3.697,-2.0181,6.1601;-2.3285,-.3756,7.1609;-1.574,.3877,6.9367;-7.0159,1.6471,6.5421;-6.2864,2.2993,6.0358;-7.9707,2.1947,6.6742;-7.2043,.7814,5.8763;-6.4497,1.1715,7.8811;-6.3204,2.0418,8.5571;-7.1867,.5078,8.3748;-5.1185,.4124,7.7559;-5.211,-.3911,7.0003;-4.8907,-.089,8.7117;-3.9532,1.3259,7.3971;-3.9672,2.0555,6.4035;-3.3061,1.598,8.27;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721121666716</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">0.002368419774 0.000589112269 0.025643896892 0.008513124586</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="132">-0.005700378 -0.000895452 0.000100944 0.000109377 0.000134819 0.000436334 0.000483292 0.000848766 0.001100582 0.001168609 0.001790152 0.002132582 0.002521151 0.003036987 0.003703556 0.004252445 0.005190821 0.005696310 0.006063207 0.008813702 0.009869111 0.011780430 0.012066446 0.015220624 0.017832400 0.019441187 0.023180676 0.024570868 0.026888231 0.031712014 0.032972293 0.033070052 0.033626222 0.033699719 0.034315981 0.037202132 0.043977592 0.046069097 0.046839570 0.047527913 0.048743208 0.050623400 0.051778158 0.052494881 0.053053477 0.055473975 0.057057886 0.057900532 0.060245997 0.065411094 0.068853174 0.070581744 0.072703661 0.075375646 0.075696748 0.076956865 0.077861589 0.080518107 0.082144444 0.088776175 0.091685603 0.098456789 0.098629703 0.099771135 0.109882029 0.112154403 0.113058457 0.113825331 0.127098475 0.130956212 0.135618738 0.136671717 0.139306151 0.140026897 0.147102202 0.151862751 0.157980615 0.160973670 0.169721795 0.172887552 0.175656395 0.182609329 0.194229117 0.203558647 0.212447889 0.215475566 0.221530902 0.237978028 0.249410142 0.257093549 0.294220802 0.310414828 0.353817223 0.378808467 0.411249105 0.452881920 0.500269239 0.513371540 0.584081470 0.603372623 0.618339174 0.625417162 0.674618923 0.734128547 0.739423020 0.752403142 0.758874535 0.773045109 0.775424026 0.777807720 0.781941372 0.782611168 0.785689630 0.802175597 0.803022320 0.818973205 0.820555775 0.841176051 0.843949737 0.850501681 0.854486197 0.867594318 0.893880662 0.899746947 0.900162029 0.907836415 0.912118859 0.913446562 0.917872022 0.968375175 1.353156704 1.485798830</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.1357771" y3="0.17156048" z3="1.67097253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.35866097" y3="-0.60794359" z3="1.5512829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.73368148" y3="0.93771046" z3="2.35717874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.28967328" y3="0.64993447" z3="0.68588196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.43279789" y3="-0.43183168" z3="2.21254234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.85422006" y3="-1.11847273" z3="1.45151458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.17827896" y3="0.37637951" z3="2.34756772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27114449" y3="-1.18653699" z3="3.5343601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5647362" y3="-2.03024239" z3="3.39220019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22922109" y3="-1.65241187" z3="3.82259097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80954082" y3="-0.32313677" z3="4.70330927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41776223" y3="0.60484182" z3="4.76431649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.76534082" y3="0.01322818" z3="4.56950856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95336677" y3="-1.01783752" z3="6.06564627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26936496" y3="-1.06399302" z3="8.49136762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20348542" y3="-1.63992461" z3="8.61406767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2338731" y3="-0.32025609" z3="9.31835101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10057203" y3="-2.05045157" z3="8.67690523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.18526241" y3="-2.82965591" z3="7.8957147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21002542" y3="-2.56368279" z3="9.65399011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27941474" y3="-1.40009496" z3="8.59064677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.38517412" y3="-0.65317205" z3="9.40417981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33605265" y3="-0.83429949" z3="7.64374466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.45971951" y3="-2.37528226" z3="8.64614858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3982814" y3="-1.81428266" z3="8.47407095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37253029" y3="-3.09114812" z3="7.80656648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58356245" y3="-3.15223319" z3="9.95685495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64442824" y3="-2.46290442" z3="10.8195336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.71403665" y3="-3.81164053" z3="10.12108019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48961969" y3="-3.78523573" z3="9.96628352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70617942" y3="-2.01241987" z3="6.15791351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32655976" y3="-0.37746898" z3="7.15596026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56894059" y3="0.38222088" z3="6.93057063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.01006524" y3="1.63241472" z3="6.53959349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.28137262" y3="2.2763221" z3="6.02375439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.96020134" y3="2.18208644" z3="6.67068617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20368412" y3="0.76620977" z3="5.88522838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.44272679" y3="1.17479804" z3="7.88073148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31494772" y3="2.05256821" z3="8.54431735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17789367" y3="0.51725354" z3="8.38325718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10916126" y3="0.41829494" z3="7.76664012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19967808" y3="-0.3988069" z3="7.02375827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.87878173" y3="-0.0666361" z3="8.73208996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94639619" y3="1.32943004" z3="7.39471617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96503563" y3="2.05421139" z3="6.39923353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28837886" y3="1.60299403" z3="8.26105888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1358,.1716,1.671;-1.3587,-.6079,1.5513;-1.7337,.9377,2.3572;-2.2897,.6499,.6859;-3.4328,-.4318,2.2125;-3.8542,-1.1185,1.4515;-4.1783,.3764,2.3476;-3.2711,-1.1865,3.5344;-2.5647,-2.0302,3.3922;-4.2292,-1.6524,3.8226;-2.8095,-.3231,4.7033;-3.4178,.6048,4.7643;-1.7653,.0132,4.5695;-2.9534,-1.0178,6.0656;-2.2694,-1.064,8.4914;-3.2035,-1.6399,8.6141;-2.2339,-.3203,9.3184;-1.1006,-2.0505,8.6769;-1.1853,-2.8297,7.8957;-1.21,-2.5637,9.654;.2794,-1.4001,8.5906;.3852,-.6532,9.4042;.3361,-.8343,7.6437;1.4597,-2.3753,8.6461;2.3983,-1.8143,8.4741;1.3725,-3.0911,7.8066;1.5836,-3.1522,9.9569;1.6444,-2.4629,10.8195;.714,-3.8116,10.1211;2.4896,-3.7852,9.9663;-3.7062,-2.0124,6.1579;-2.3266,-.3775,7.156;-1.5689,.3822,6.9306;-7.0101,1.6324,6.5396;-6.2814,2.2763,6.0238;-7.9602,2.1821,6.6707;-7.2037,.7662,5.8852;-6.4427,1.1748,7.8807;-6.3149,2.0526,8.5443;-7.1779,.5173,8.3833;-5.1092,.4183,7.7666;-5.1997,-.3988,7.0238;-4.8788,-.0666,8.7321;-3.9464,1.3294,7.3947;-3.965,2.0542,6.3992;-3.2884,1.603,8.2611;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721143339135</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">0.003231500721 0.000590969301 0.041470833321 0.008513696476</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="132">-0.005809811 -0.001274468 0.000100805 0.000109865 0.000137128 0.000440312 0.000486422 0.000862409 0.001120686 0.001336666 0.001808631 0.002141644 0.002547129 0.003037636 0.003757561 0.004329996 0.005542823 0.005696390 0.006071081 0.008814516 0.009896655 0.011798528 0.012492810 0.015220582 0.017866748 0.019506917 0.023212359 0.024601304 0.026891805 0.031711868 0.032974666 0.033094223 0.033691125 0.033746144 0.034380877 0.037209266 0.043981687 0.046074014 0.046844408 0.047546775 0.048754727 0.050622458 0.051778628 0.052495861 0.053061285 0.055504452 0.057071973 0.057909754 0.060316604 0.065417779 0.068946501 0.070603682 0.072776110 0.075373656 0.075701312 0.076963052 0.077869944 0.080522669 0.082143270 0.088776128 0.091691007 0.098465261 0.098634169 0.099771153 0.109883283 0.112162342 0.113060526 0.113824446 0.127110777 0.130960775 0.135654341 0.136686667 0.139329384 0.140026234 0.147101795 0.151862398 0.157979480 0.160994327 0.169726006 0.172998927 0.175690553 0.182608669 0.194229284 0.203646901 0.212706213 0.215965263 0.221541347 0.237973327 0.249513951 0.257499235 0.294219555 0.310439051 0.353815949 0.379757219 0.411306906 0.452887239 0.500427688 0.513408056 0.584091414 0.603407230 0.618338836 0.625515783 0.674627303 0.734254640 0.739423401 0.752403176 0.758898128 0.773046491 0.775453294 0.777818970 0.781954387 0.782615777 0.785766425 0.802175592 0.803022593 0.819046164 0.821518996 0.841233496 0.844039034 0.850540152 0.854650853 0.867595673 0.893881972 0.899801081 0.900197058 0.907850301 0.912169145 0.913478797 0.917871721 0.968378724 1.353323192 1.485939758</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.14522538" y3="0.18505135" z3="1.67078387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.36236173" y3="-0.58670654" z3="1.54833199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.74999074" y3="0.95184297" z3="2.35886378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.30353173" y3="0.66518581" z3="0.68736088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.43569128" y3="-0.43117487" z3="2.21149993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.85215049" y3="-1.11768283" z3="1.44882132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.18654483" y3="0.36992812" z3="2.35013994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26732836" y3="-1.18829538" z3="3.53108967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56015279" y3="-2.02846072" z3="3.38529714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22218138" y3="-1.65618822" z3="3.82057601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80788113" y3="-0.32524799" z3="4.700536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41834178" y3="0.60194883" z3="4.76114643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.76417114" y3="0.01396979" z3="4.56793401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95313394" y3="-1.01863517" z3="6.06311674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27115354" y3="-1.06447188" z3="8.48932669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20587497" y3="-1.63932153" z3="8.61188157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23477035" y3="-0.3209649" z3="9.31634293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10333785" y3="-2.05192914" z3="8.67471685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.18753424" y3="-2.83049749" z3="7.89286568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21383563" y3="-2.56603126" z3="9.65118177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2767218" y3="-1.40170595" z3="8.59048286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.38056406" y3="-0.65366915" z3="9.40323953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3352468" y3="-0.83711978" z3="7.64309152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.45668663" y3="-2.37684248" z3="8.65010972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39581173" y3="-1.81623087" z3="8.47995113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37154478" y3="-3.09373946" z3="7.81120297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57628414" y3="-3.15199265" z3="9.96226373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.63404365" y3="-2.46138666" z3="10.82420613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.70608605" y3="-3.81108855" z3="10.12438682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48232122" y3="-3.78499278" z3="9.97572709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70675957" y3="-2.01212738" z3="6.15625716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32854812" y3="-0.37663477" z3="7.15434743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56697971" y3="0.3790522" z3="6.92806877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.00631094" y3="1.61430808" z3="6.5350324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.27968216" y3="2.24938782" z3="6.00184088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.95898704" y3="2.16653506" z3="6.65464855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.19894684" y3="0.72473894" z3="5.90156131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.43075934" y3="1.18470072" z3="7.88639132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2961583" y3="2.0775501" z3="8.53117606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.16405047" y3="0.53710525" z3="8.40828164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.1013244" y3="0.42294597" z3="7.77322995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19694284" y3="-0.39094471" z3="7.03352622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.87296579" y3="-0.06021092" z3="8.73524841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93514287" y3="1.32650858" z3="7.39450937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95810752" y3="2.05092733" z3="6.39801522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28242049" y3="1.60306334" z3="8.25927885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1452,.1851,1.6708;-1.3624,-.5867,1.5483;-1.75,.9518,2.3589;-2.3035,.6652,.6874;-3.4357,-.4312,2.2115;-3.8522,-1.1177,1.4488;-4.1865,.3699,2.3501;-3.2673,-1.1883,3.5311;-2.5602,-2.0285,3.3853;-4.2222,-1.6562,3.8206;-2.8079,-.3252,4.7005;-3.4183,.6019,4.7611;-1.7642,.014,4.5679;-2.9531,-1.0186,6.0631;-2.2712,-1.0645,8.4893;-3.2059,-1.6393,8.6119;-2.2348,-.321,9.3163;-1.1033,-2.0519,8.6747;-1.1875,-2.8305,7.8929;-1.2138,-2.566,9.6512;.2767,-1.4017,8.5905;.3806,-.6537,9.4032;.3352,-.8371,7.6431;1.4567,-2.3768,8.6501;2.3958,-1.8162,8.48;1.3715,-3.0937,7.8112;1.5763,-3.152,9.9623;1.634,-2.4614,10.8242;.7061,-3.8111,10.1244;2.4823,-3.785,9.9757;-3.7068,-2.0121,6.1563;-2.3285,-.3766,7.1543;-1.567,.3791,6.9281;-7.0063,1.6143,6.535;-6.2797,2.2494,6.0018;-7.959,2.1665,6.6546;-7.1989,.7247,5.9016;-6.4308,1.1847,7.8864;-6.2962,2.0776,8.5312;-7.1641,.5371,8.4083;-5.1013,.4229,7.7732;-5.1969,-.3909,7.0335;-4.873,-.0602,8.7352;-3.9351,1.3265,7.3945;-3.9581,2.0509,6.398;-3.2824,1.6031,8.2593;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721145202852</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">0.005074614110 0.000831133812 0.034157122235 0.008513451181</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="132">-0.005922251 -0.002379233 0.000101606 0.000110035 0.000137240 0.000464233 0.000498135 0.000876244 0.001121757 0.001332412 0.001920547 0.002182586 0.002862561 0.003135807 0.003873506 0.004502177 0.005685998 0.005807735 0.006427551 0.008818911 0.009896594 0.011805720 0.013292909 0.015228179 0.017888382 0.019625159 0.023267755 0.024680837 0.026891665 0.031713965 0.032981366 0.033103092 0.033692994 0.033816279 0.034575696 0.037239667 0.043984209 0.046087700 0.046848999 0.047546233 0.048780799 0.050626737 0.051781511 0.052502930 0.053101125 0.055567986 0.057068773 0.057916091 0.060416854 0.065455146 0.069013179 0.070690205 0.072791211 0.075388213 0.075707043 0.076962620 0.077868406 0.080523493 0.082147543 0.088776277 0.091691603 0.098504538 0.098659765 0.099772012 0.109886907 0.112162505 0.113060239 0.113828138 0.127118705 0.130960998 0.135859348 0.136781220 0.139327132 0.140036472 0.147125443 0.151862000 0.157986193 0.161067570 0.169725575 0.173086379 0.175734238 0.182623912 0.194229985 0.203913711 0.212809559 0.216259673 0.222131317 0.238047465 0.249591249 0.257594150 0.294219116 0.310608035 0.353820347 0.382321966 0.411412368 0.452890370 0.500551151 0.513444767 0.584091444 0.603416891 0.618514917 0.625605623 0.674641824 0.734347204 0.739423693 0.752403275 0.758904933 0.773052792 0.775479240 0.778053278 0.781962063 0.782649720 0.785781697 0.802175746 0.803027894 0.819087958 0.823539615 0.841271336 0.844320179 0.850546953 0.854666503 0.867595737 0.893882454 0.899804782 0.900199048 0.907881067 0.912193739 0.913479611 0.917872556 0.968446784 1.353337211 1.485945541</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.15432516" y3="0.19752954" z3="1.67032471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.36706045" y3="-0.56857331" z3="1.54367708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.7631722" y3="0.96350429" z3="2.36107051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.31672198" y3="0.68057361" z3="0.68903259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.4399083" y3="-0.42766898" z3="2.21044897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.85275444" y3="-1.11431689" z3="1.44615097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.19518283" y3="0.36823187" z3="2.35218786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26599827" y3="-1.18688016" z3="3.52784162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55617886" y3="-2.02408091" z3="3.37843596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.21834069" y3="-1.6584286" z3="3.81947186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80605297" y3="-0.32569936" z3="4.69746368">
                           <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="a13" x3="-1.76269071" y3="0.01141769" z3="4.56537253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95462526" y3="-1.01832469" z3="6.05982701">
                           <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="H" id="a17" x3="-2.2366376" y3="-0.32171554" z3="9.31291671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10467367" y3="-2.0533262" z3="8.67408518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27611742" y3="-1.4042953" z3="8.5920617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.37872311" y3="-0.65541573" z3="9.40415474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a24" x3="1.45538351" y3="-2.3800689" z3="8.6554591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39506189" y3="-1.81999212" z3="8.48672543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37188378" y3="-3.09787836" z3="7.81717686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57207209" y3="-3.15385168" z3="9.96862077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.62710522" y3="-2.46242914" z3="10.83004688">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.47856659" y3="-3.7860179" z3="9.98498585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71662687" y3="-2.00688241" z3="6.15402582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32578347" y3="-0.37905045" z3="7.15011259">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56136374" y3="0.37348742" z3="6.92347251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.00311261" y3="1.59801482" z3="6.52867314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.19610694" y3="0.70891773" z3="5.90476334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.42732927" y3="1.187911" z3="7.88217457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29457981" y3="2.08916505" z3="8.51374143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.15871441" y3="0.54854814" z3="8.41286235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09421901" y3="0.42700834" z3="7.78610081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18695821" y3="-0.41617274" z3="7.06564344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85978761" y3="-0.02967516" z3="8.76940553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93112729" y3="1.33001361" z3="7.38814476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96178733" y3="2.04618851" z3="6.38455435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26411547" y3="1.6131245" z3="8.24484995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1543,.1975,1.6703;-1.3671,-.5686,1.5437;-1.7632,.9635,2.3611;-2.3167,.6806,.689;-3.4399,-.4277,2.2104;-3.8528,-1.1143,1.4462;-4.1952,.3682,2.3522;-3.266,-1.1869,3.5278;-2.5562,-2.0241,3.3784;-4.2183,-1.6584,3.8195;-2.8061,-.3257,4.6975;-3.415,.6013,4.7582;-1.7627,.0114,4.5654;-2.9546,-1.0183,6.0598;-2.2718,-1.0656,8.486;-3.2069,-1.64,8.6069;-2.2366,-.3217,9.3129;-1.1047,-2.0533,8.6741;-1.1878,-2.8325,7.8927;-1.2174,-2.5666,9.6507;.2761,-1.4043,8.5921;.3787,-.6554,9.4042;.3373,-.8409,7.6441;1.4554,-2.3801,8.6555;2.3951,-1.82,8.4867;1.3719,-3.0979,7.8172;1.5721,-3.1539,9.9686;1.6271,-2.4624,10.83;.7022,-3.8136,10.1291;2.4786,-3.786,9.985;-3.7166,-2.0069,6.154;-2.3258,-.3791,7.1501;-1.5614,.3735,6.9235;-7.0031,1.598,6.5287;-6.278,2.2265,5.9899;-7.9556,2.149,6.6443;-7.1961,.7089,5.9048;-6.4273,1.1879,7.8822;-6.2946,2.0892,8.5137;-7.1587,.5485,8.4129;-5.0942,.427,7.7861;-5.187,-.4162,7.0656;-4.8598,-.0297,8.7694;-3.9311,1.33,7.3881;-3.9618,2.0462,6.3846;-3.2641,1.6131,8.2448;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721137369257</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">0.006621106061 0.001119446157 0.031471410392 0.008511644778</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="132">-0.006077424 -0.003108605 0.000105747 0.000111052 0.000160783 0.000471140 0.000514680 0.000922077 0.001122118 0.001442469 0.001966090 0.002193560 0.002948156 0.003390762 0.004031921 0.004679720 0.005687500 0.005805131 0.006999975 0.008857592 0.009906341 0.011810491 0.014191638 0.015525197 0.017885063 0.020068421 0.023370285 0.024944045 0.026914950 0.031725050 0.033002672 0.033169817 0.033695952 0.033815671 0.035105124 0.037285470 0.043984614 0.046091502 0.046848371 0.047563258 0.048803628 0.050655379 0.051786813 0.052510896 0.053137819 0.055603254 0.057069709 0.057915248 0.060450333 0.065488777 0.069007484 0.070778568 0.072788719 0.075439313 0.075755983 0.076974637 0.077867535 0.080525739 0.082142811 0.088782813 0.091691588 0.098537939 0.098705557 0.099775492 0.109890670 0.112163886 0.113063086 0.113826019 0.127121601 0.130960932 0.136113661 0.137058256 0.139352019 0.140081123 0.147210120 0.151861505 0.158053286 0.161342842 0.169738367 0.173207221 0.175868653 0.182663428 0.194236574 0.203946870 0.212801213 0.216250997 0.223435086 0.238625578 0.249742729 0.257680600 0.294219964 0.310982196 0.353849763 0.385263181 0.411500513 0.452890532 0.500703652 0.513501349 0.584109572 0.603421399 0.619606869 0.625626036 0.674646800 0.734436479 0.739424025 0.752403269 0.758907537 0.773077729 0.775484958 0.779106699 0.781964168 0.783036147 0.785797801 0.802178307 0.803029375 0.819101217 0.826807444 0.841283484 0.844329151 0.850547885 0.854709438 0.867599959 0.893884204 0.899839018 0.900243577 0.907916822 0.912195458 0.913485047 0.917875883 0.968583088 1.353696170 1.486458851</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.16724132" y3="0.21318692" z3="1.6699722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.36926344" y3="-0.5439108" z3="1.54280885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.78539435" y3="0.9843203" z3="2.36222832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.33553519" y3="0.69548118" z3="0.68911377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.44704588" y3="-0.42861914" z3="2.20826903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.8522765" y3="-1.11963302" z3="1.44236265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.21281617" y3="0.35901376" z3="2.35144624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26386134" y3="-1.18936771" z3="3.5238806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54517434" y3="-2.02052401" z3="3.37088883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.21271392" y3="-1.67093796" z3="3.8160657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80774762" y3="-0.32590184" z3="4.69475878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41692193" y3="0.60141285" z3="4.75582639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.76378431" y3="0.01208355" z3="4.56463577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95604994" y3="-1.01793983" z3="6.05696099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27388866" y3="-1.06439429" z3="8.48338528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20947398" y3="-1.63776105" z3="8.60502885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2376907" y3="-0.32065113" z3="9.31020567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10769975" y3="-2.05324002" z3="8.67112206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.19027011" y3="-2.8318273" z3="7.88906094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.2224043" y3="-2.56723867" z3="9.64718275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27405324" y3="-1.40568854" z3="8.59237021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.37494171" y3="-0.65591796" z3="9.4038614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33920104" y3="-0.84342881" z3="7.64391027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.45216502" y3="-2.38278034" z3="8.66115228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39298366" y3="-1.8241328" z3="8.49391917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37035424" y3="-3.10235419" z3="7.8241952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56436909" y3="-3.15389949" z3="9.97644362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61722275" y3="-2.46067037" z3="10.83653245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.69360978" y3="-3.81286833" z3="10.13588477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.47048867" y3="-3.78661797" z3="9.99692991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71034314" y3="-2.00834882" z3="6.15161028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3303607" y3="-0.37600069" z3="7.14855284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56040561" y3="0.37064647" z3="6.91968651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.99323109" y3="1.58178911" z3="6.52504283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.26793961" y3="2.19981448" z3="5.97284497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.94526553" y3="2.13605137" z3="6.63092071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.1869953" y3="0.67744632" z3="5.91798783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.41615482" y3="1.19369747" z3="7.8861979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28472908" y3="2.10468055" z3="8.50363351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.14827372" y3="0.56200528" z3="8.42519944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08402536" y3="0.43139363" z3="7.79597867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17963899" y3="-0.39820365" z3="7.07639199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85629308" y3="-0.02759795" z3="8.7681209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91751599" y3="1.32446913" z3="7.38920301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95407349" y3="2.03829702" z3="6.38402553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25085873" y3="1.61512352" z3="8.24208834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1672,.2132,1.67;-1.3693,-.5439,1.5428;-1.7854,.9843,2.3622;-2.3355,.6955,.6891;-3.447,-.4286,2.2083;-3.8523,-1.1196,1.4424;-4.2128,.359,2.3514;-3.2639,-1.1894,3.5239;-2.5452,-2.0205,3.3709;-4.2127,-1.6709,3.8161;-2.8077,-.3259,4.6948;-3.4169,.6014,4.7558;-1.7638,.0121,4.5646;-2.956,-1.0179,6.057;-2.2739,-1.0644,8.4834;-3.2095,-1.6378,8.605;-2.2377,-.3207,9.3102;-1.1077,-2.0532,8.6711;-1.1903,-2.8318,7.8891;-1.2224,-2.5672,9.6472;.2741,-1.4057,8.5924;.3749,-.6559,9.4039;.3392,-.8434,7.6439;1.4522,-2.3828,8.6612;2.393,-1.8241,8.4939;1.3704,-3.1024,7.8242;1.5644,-3.1539,9.9764;1.6172,-2.4607,10.8365;.6936,-3.8129,10.1359;2.4705,-3.7866,9.9969;-3.7103,-2.0083,6.1516;-2.3304,-.376,7.1486;-1.5604,.3706,6.9197;-6.9932,1.5818,6.525;-6.2679,2.1998,5.9728;-7.9453,2.1361,6.6309;-7.187,.6774,5.918;-6.4162,1.1937,7.8862;-6.2847,2.1047,8.5036;-7.1483,.562,8.4252;-5.084,.4314,7.796;-5.1796,-.3982,7.0764;-4.8563,-.0276,8.7681;-3.9175,1.3245,7.3892;-3.9541,2.0383,6.384;-3.2509,1.6151,8.2421;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721161535647</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">0.005123566054 0.001076365518 0.027784146581 0.008512968042</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="132">-0.006468319 -0.002499864 0.000108691 0.000111066 0.000164108 0.000471689 0.000514571 0.000927529 0.001122273 0.001533536 0.001973850 0.002195678 0.002952599 0.003461161 0.004118476 0.004701795 0.005705197 0.005884550 0.006991175 0.008871157 0.009910841 0.011815057 0.014277459 0.015861715 0.017891484 0.020586561 0.023430292 0.025194366 0.026986778 0.031730424 0.033001026 0.033409001 0.033703720 0.034157998 0.036472847 0.037357667 0.044022419 0.046094926 0.046883931 0.047640768 0.048821579 0.050688380 0.051790195 0.052511764 0.053139450 0.055605066 0.057124434 0.057916321 0.060507735 0.065500485 0.069032504 0.070772620 0.072809706 0.075480456 0.075769668 0.076979972 0.077866372 0.080529487 0.082157477 0.088800406 0.091693411 0.098547127 0.098723345 0.099779278 0.109893058 0.112169111 0.113065564 0.113842406 0.127121197 0.130963403 0.136226732 0.137389761 0.139373697 0.140123180 0.147281041 0.151866989 0.158128637 0.161569156 0.169768916 0.173264611 0.175985677 0.182691353 0.194246431 0.203943981 0.212912670 0.216326191 0.223809025 0.239098087 0.250030726 0.257870569 0.294221019 0.311444005 0.353974393 0.386378946 0.411526048 0.452909921 0.500958395 0.513533276 0.584135366 0.603468521 0.621413455 0.625669337 0.674647577 0.734961867 0.739425144 0.752403344 0.758909721 0.773095771 0.775487366 0.780182881 0.781964390 0.784052999 0.785935072 0.802178311 0.803030546 0.819105011 0.829196619 0.841307414 0.844444926 0.850548473 0.854914832 0.867623446 0.893909846 0.899851800 0.900273889 0.908104487 0.912209017 0.913537460 0.917891474 0.969056865 1.353700754 1.488126816</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.17980409" y3="0.22846608" z3="1.67027621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37689143" y3="-0.52117359" z3="1.54002307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.80387273" y3="0.99989143" z3="2.36417368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.35332487" y3="0.71235979" z3="0.69119702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.45229028" y3="-0.42603083" z3="2.2088358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.85403956" y3="-1.11584591" z3="1.4413454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.22256515" y3="0.35456611" z3="2.35735784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26050681" y3="-1.19028384" z3="3.52116843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54219989" y3="-2.01840722" z3="3.36255103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20568767" y3="-1.67370586" z3="3.81623413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80341233" y3="-0.32871828" z3="4.69228329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41369279" y3="0.5985989" z3="4.75234274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75973657" y3="0.01054902" z3="4.56271186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95635013" y3="-1.01874777" z3="6.05563526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27175297" y3="-1.06663357" z3="8.48154576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20879965" y3="-1.63824918" z3="8.60127265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23638355" y3="-0.321883" z3="9.30764037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10726927" y3="-2.05647827" z3="8.67311095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.1894703" y3="-2.83607245" z3="7.89206188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.22355701" y3="-2.56880445" z3="9.64966201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27466449" y3="-1.40967616" z3="8.59463839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.3744644" y3="-0.65791339" z3="9.40443244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34107146" y3="-0.84969417" z3="7.64505846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.45219067" y3="-2.38682468" z3="8.66720434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39346539" y3="-1.82852942" z3="8.50152082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37207804" y3="-3.10730153" z3="7.83086443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56099451" y3="-3.15638107" z3="9.98356685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61094241" y3="-2.46215829" z3="10.84305884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.69004644" y3="-3.8155591" z3="10.14116068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46732734" y3="-3.78855852" z3="10.00734247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73124079" y3="-1.99996582" z3="6.1528289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32118224" y3="-0.38163422" z3="7.14478902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55143102" y3="0.36436201" z3="6.91622964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.993691" y3="1.56536832" z3="6.51656405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.27247977" y3="2.18077599" z3="5.95519564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.94920227" y3="2.11615092" z3="6.61585219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.18368569" y3="0.65007739" z3="5.92388316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.40978042" y3="1.19999089" z3="7.88116145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2734536" y3="2.12091694" z3="8.48305515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1374077" y3="0.57496575" z3="8.43757434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07824131" y3="0.43897032" z3="7.79627133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17251861" y3="-0.41399315" z3="7.09165927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84344107" y3="0.0001862" z3="8.78504168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91508335" y3="1.33228144" z3="7.3837563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95059312" y3="2.04408517" z3="6.37970132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24617494" y3="1.61711727" z3="8.23404769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1798,.2285,1.6703;-1.3769,-.5212,1.54;-1.8039,.9999,2.3642;-2.3533,.7124,.6912;-3.4523,-.426,2.2088;-3.854,-1.1158,1.4413;-4.2226,.3546,2.3574;-3.2605,-1.1903,3.5212;-2.5422,-2.0184,3.3626;-4.2057,-1.6737,3.8162;-2.8034,-.3287,4.6923;-3.4137,.5986,4.7523;-1.7597,.0105,4.5627;-2.9564,-1.0187,6.0556;-2.2718,-1.0666,8.4815;-3.2088,-1.6382,8.6013;-2.2364,-.3219,9.3076;-1.1073,-2.0565,8.6731;-1.1895,-2.8361,7.8921;-1.2236,-2.5688,9.6497;.2747,-1.4097,8.5946;.3745,-.6579,9.4044;.3411,-.8497,7.6451;1.4522,-2.3868,8.6672;2.3935,-1.8285,8.5015;1.3721,-3.1073,7.8309;1.561,-3.1564,9.9836;1.6109,-2.4622,10.8431;.69,-3.8156,10.1412;2.4673,-3.7886,10.0073;-3.7312,-2,6.1528;-2.3212,-.3816,7.1448;-1.5514,.3644,6.9162;-6.9937,1.5654,6.5166;-6.2725,2.1808,5.9552;-7.9492,2.1162,6.6159;-7.1837,.6501,5.9239;-6.4098,1.2,7.8812;-6.2735,2.1209,8.4831;-7.1374,.575,8.4376;-5.0782,.439,7.7963;-5.1725,-.414,7.0917;-4.8434,.0002,8.785;-3.9151,1.3323,7.3838;-3.9506,2.0441,6.3797;-3.2462,1.6171,8.234;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721166036396</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">0.007385667055 0.001239881938 0.031293263756 0.008513816873</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="132">-0.006803464 -0.002848841 0.000111000 0.000119452 0.000163442 0.000507695 0.000539861 0.000936837 0.001122947 0.001533587 0.001976101 0.002203195 0.002952996 0.003479561 0.004133746 0.004703680 0.005712561 0.006071012 0.007209901 0.008871944 0.009943610 0.011851629 0.014282169 0.015944997 0.017903178 0.020778806 0.023443844 0.025196439 0.027004617 0.031731496 0.033003376 0.033467261 0.033708139 0.034573032 0.037230747 0.038555232 0.044321042 0.046152582 0.047076060 0.047863875 0.048872968 0.050735793 0.051792801 0.052511701 0.053145806 0.055615283 0.057176200 0.057919056 0.060544066 0.065502262 0.069102279 0.070816037 0.072817997 0.075516227 0.075768602 0.076979231 0.077874295 0.080528616 0.082184480 0.088805030 0.091693407 0.098546999 0.098720964 0.099779048 0.109899655 0.112168540 0.113066022 0.113913972 0.127126315 0.130968833 0.136261077 0.137551295 0.139391851 0.140144728 0.147347024 0.151870700 0.158208609 0.161673983 0.169777440 0.173263521 0.175998971 0.182735640 0.194251454 0.204101379 0.213047006 0.216497168 0.223802785 0.239150916 0.250370435 0.257860725 0.294247979 0.311825330 0.354081334 0.386334065 0.411555008 0.452980923 0.501134263 0.513546764 0.584168309 0.603517535 0.622604359 0.625714808 0.674674762 0.735383430 0.739425162 0.752403427 0.758922942 0.773099122 0.775487462 0.780725032 0.781966346 0.784909275 0.786349467 0.802187310 0.803039768 0.819105295 0.829662692 0.841309586 0.844955699 0.850579821 0.855016077 0.867666942 0.893928772 0.899879058 0.900308362 0.908196442 0.912229908 0.913547304 0.917915562 0.970014548 1.355208591 1.490895235</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.19434876" y3="0.24180618" z3="1.6693964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38750341" y3="-0.50182898" z3="1.53284309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.8211694" y3="1.01169517" z3="2.36546351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.37356352" y3="0.72909043" z3="0.69306501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.46062964" y3="-0.42180111" z3="2.20911235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.85977869" y3="-1.11123681" z3="1.44002993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23504789" y3="0.35321265" z3="2.36258677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26092179" y3="-1.18887452" z3="3.51842694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53656512" y3="-2.01236657" z3="3.35533427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20319174" y3="-1.67888917" z3="3.8150838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80561851" y3="-0.32674794" z3="4.69021885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41588054" y3="0.60003814" z3="4.7510173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.76186356" y3="0.01239523" z3="4.56078964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95451806" y3="-1.01764859" z3="6.05248276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27188551" y3="-1.06480766" z3="8.47883052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20943423" y3="-1.63475654" z3="8.6003193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23434722" y3="-0.31970176" z3="9.30446573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10897389" y3="-2.05680429" z3="8.67127701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.19077419" y3="-2.83621561" z3="7.88998577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.22832741" y3="-2.56935629" z3="9.64763045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27467275" y3="-1.41273745" z3="8.59674765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.37329062" y3="-0.66046549" z3="9.40616772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34541298" y3="-0.85382299" z3="7.6467002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.45052534" y3="-2.39187054" z3="8.67460915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39318668" y3="-1.8354678" z3="8.51025487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37163135" y3="-3.11411851" z3="7.83969805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55468962" y3="-3.15870556" z3="9.99307332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60365638" y3="-2.46264285" z3="10.85107354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.68235719" y3="-3.8161785" z3="10.15004422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45993591" y3="-3.7923823" z3="10.0206231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71019959" y3="-2.00389931" z3="6.1489679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3248408" y3="-0.37877673" z3="7.14238691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54921475" y3="0.36174365" z3="6.91181429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.98702462" y3="1.54596142" z3="6.50887345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.26532459" y3="2.14948272" z3="5.93680974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93862518" y3="2.10080954" z3="6.60309714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.18166913" y3="0.62757962" z3="5.92917033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.40365914" y3="1.20225662" z3="7.87905956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27237181" y3="2.13456865" z3="8.46609651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.130621" y3="0.58554297" z3="8.44128296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06818942" y3="0.44185771" z3="7.80970309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15968488" y3="-0.41147943" z3="7.11147772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.83670579" y3="0.01084323" z3="8.79749231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90441349" y3="1.33130309" z3="7.38166341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95221414" y3="2.036372" z3="6.36817726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22422625" y3="1.62748048" z3="8.22446445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1943,.2418,1.6694;-1.3875,-.5018,1.5328;-1.8212,1.0117,2.3655;-2.3736,.7291,.6931;-3.4606,-.4218,2.2091;-3.8598,-1.1112,1.44;-4.235,.3532,2.3626;-3.2609,-1.1889,3.5184;-2.5366,-2.0124,3.3553;-4.2032,-1.6789,3.8151;-2.8056,-.3267,4.6902;-3.4159,.6,4.751;-1.7619,.0124,4.5608;-2.9545,-1.0176,6.0525;-2.2719,-1.0648,8.4788;-3.2094,-1.6348,8.6003;-2.2343,-.3197,9.3045;-1.109,-2.0568,8.6713;-1.1908,-2.8362,7.89;-1.2283,-2.5694,9.6476;.2747,-1.4127,8.5967;.3733,-.6605,9.4062;.3454,-.8538,7.6467;1.4505,-2.3919,8.6746;2.3932,-1.8355,8.5103;1.3716,-3.1141,7.8397;1.5547,-3.1587,9.9931;1.6037,-2.4626,10.8511;.6824,-3.8162,10.15;2.4599,-3.7924,10.0206;-3.7102,-2.0039,6.149;-2.3248,-.3788,7.1424;-1.5492,.3617,6.9118;-6.987,1.546,6.5089;-6.2653,2.1495,5.9368;-7.9386,2.1008,6.6031;-7.1817,.6276,5.9292;-6.4037,1.2023,7.8791;-6.2724,2.1346,8.4661;-7.1306,.5855,8.4413;-5.0682,.4419,7.8097;-5.1597,-.4115,7.1115;-4.8367,.0108,8.7975;-3.9044,1.3313,7.3817;-3.9522,2.0364,6.3682;-3.2242,1.6275,8.2245;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721158132506</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">0.010062412462 0.001494183817 0.030195718054 0.008512715690</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="132">-0.006817510 -0.003552112 0.000111856 0.000119734 0.000210420 0.000506491 0.000560011 0.000980980 0.001122817 0.001620714 0.002002659 0.002211640 0.002952856 0.003486448 0.004137360 0.004708093 0.005712174 0.006083428 0.007476266 0.008895886 0.010082145 0.011984783 0.014363583 0.015942341 0.017927547 0.020780686 0.023443495 0.025248968 0.027003948 0.031732942 0.033006307 0.033487821 0.033722226 0.034984249 0.037240760 0.039388798 0.044843358 0.046243431 0.047348045 0.048393479 0.049292527 0.050824254 0.051795476 0.052513100 0.053152233 0.055648994 0.057225955 0.057950961 0.060713693 0.065533851 0.069143766 0.070951984 0.072815650 0.075544556 0.075771898 0.076979679 0.077926912 0.080556337 0.082193035 0.088807035 0.091724242 0.098547844 0.098723180 0.099780099 0.109918969 0.112172613 0.113066035 0.114008526 0.127171051 0.130974648 0.136278999 0.137636504 0.139422073 0.140168368 0.147442844 0.151883230 0.158341036 0.161702046 0.169777310 0.173312062 0.176067964 0.182798347 0.194252335 0.204322324 0.213120846 0.216608431 0.224212832 0.239168202 0.250353992 0.258054278 0.294351826 0.312324636 0.354160611 0.386686306 0.411678701 0.453083433 0.501179203 0.513546662 0.584204124 0.603552850 0.623499620 0.625717660 0.674829422 0.735461825 0.739431944 0.752403426 0.758948148 0.773099222 0.775491869 0.780977322 0.781975153 0.785248839 0.786810742 0.802218027 0.803042939 0.819105843 0.829656854 0.841312267 0.845180242 0.850640976 0.855018946 0.867704243 0.893933012 0.899881540 0.900404224 0.908303882 0.912288693 0.913549333 0.917942381 0.971364491 1.359228094 1.495467480</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.21168192" y3="0.25897455" z3="1.66952764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39493382" y3="-0.47579446" z3="1.52960357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.84590427" y3="1.03275886" z3="2.36749288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39888429" y3="0.74685655" z3="0.69481555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.47103848" y3="-0.42058857" z3="2.20988549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.86526923" y3="-1.11352457" z3="1.440036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.25497813" y3="0.34646294" z3="2.36687273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25967737" y3="-1.18911543" z3="3.51689497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53307327" y3="-2.00883467" z3="3.34792183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19786743" y3="-1.68437286" z3="3.81767709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79992539" y3="-0.32875406" z3="4.68762972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40922212" y3="0.59841627" z3="4.75157838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75721708" y3="0.01043417" z3="4.55520422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.94946674" y3="-1.01876001" z3="6.05083371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26965303" y3="-1.06212253" z3="8.47782365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20942598" y3="-1.62886232" z3="8.59919599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23076151" y3="-0.31570446" z3="9.30217027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10997941" y3="-2.0567869" z3="8.67115624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.19304325" y3="-2.83526506" z3="7.88903655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.23160354" y3="-2.56957887" z3="9.6468189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27475454" y3="-1.41528089" z3="8.59824342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.3725231" y3="-0.66145954" z3="9.40634597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34888691" y3="-0.85824073" z3="7.64737333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44836055" y3="-2.39648386" z3="8.68132545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39249281" y3="-1.84238503" z3="8.51782666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37002902" y3="-3.12077277" z3="7.84812575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54769616" y3="-3.15995831" z3="10.00212974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.59561632" y3="-2.46160098" z3="10.85836613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67378759" y3="-3.81541846" z3="10.15870884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45172276" y3="-3.79516027" z3="10.03375634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72440923" y3="-1.99968912" z3="6.15094012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31658046" y3="-0.3787861" z3="7.1400807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54328005" y3="0.36270079" z3="6.91005593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97716663" y3="1.53203452" z3="6.50167927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.25587243" y3="2.12899939" z3="5.92244641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93396678" y3="2.08525808" z3="6.58400484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.16648698" y3="0.5973839" z3="5.93724934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.39415729" y3="1.20548655" z3="7.87457173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26257384" y3="2.13845523" z3="8.45317938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.12168619" y3="0.59485074" z3="8.44319503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06042924" y3="0.44552725" z3="7.80843353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15356225" y3="-0.41696071" z3="7.11978014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.82818791" y3="0.02533527" z3="8.80328472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89613819" y3="1.33022917" z3="7.3770106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93918673" y3="2.03477195" z3="6.36823845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2225481" y3="1.62578159" z3="8.21936104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2117,.259,1.6695;-1.3949,-.4758,1.5296;-1.8459,1.0328,2.3675;-2.3989,.7469,.6948;-3.471,-.4206,2.2099;-3.8653,-1.1135,1.44;-4.255,.3465,2.3669;-3.2597,-1.1891,3.5169;-2.5331,-2.0088,3.3479;-4.1979,-1.6844,3.8177;-2.7999,-.3288,4.6876;-3.4092,.5984,4.7516;-1.7572,.0104,4.5552;-2.9495,-1.0188,6.0508;-2.2697,-1.0621,8.4778;-3.2094,-1.6289,8.5992;-2.2308,-.3157,9.3022;-1.11,-2.0568,8.6712;-1.193,-2.8353,7.889;-1.2316,-2.5696,9.6468;.2748,-1.4153,8.5982;.3725,-.6615,9.4063;.3489,-.8582,7.6474;1.4484,-2.3965,8.6813;2.3925,-1.8424,8.5178;1.37,-3.1208,7.8481;1.5477,-3.16,10.0021;1.5956,-2.4616,10.8584;.6738,-3.8154,10.1587;2.4517,-3.7952,10.0338;-3.7244,-1.9997,6.1509;-2.3166,-.3788,7.1401;-1.5433,.3627,6.9101;-6.9772,1.532,6.5017;-6.2559,2.129,5.9224;-7.934,2.0853,6.584;-7.1665,.5974,5.9372;-6.3942,1.2055,7.8746;-6.2626,2.1385,8.4532;-7.1217,.5949,8.4432;-5.0604,.4455,7.8084;-5.1536,-.417,7.1198;-4.8282,.0253,8.8033;-3.8961,1.3302,7.377;-3.9392,2.0348,6.3682;-3.2225,1.6258,8.2194;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721164014041</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">0.008897248157 0.001392215422 0.027979429516 0.008510900015</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="132">-0.006902286 -0.003101202 0.000112055 0.000123365 0.000202974 0.000506270 0.000573155 0.000996011 0.001124429 0.001758286 0.002039822 0.002224554 0.002954131 0.003492659 0.004167422 0.004722459 0.005717868 0.006110481 0.007455845 0.008896645 0.010142762 0.012044649 0.014378139 0.015946886 0.017935049 0.020798532 0.023452969 0.025369250 0.027018150 0.031734402 0.033013037 0.033527122 0.033757404 0.035642863 0.037250319 0.039543964 0.045054450 0.046276273 0.047417243 0.048585032 0.050124892 0.051190746 0.051808745 0.052512718 0.053155084 0.055651221 0.057217721 0.058003706 0.061030116 0.065564793 0.069157838 0.071057506 0.072817941 0.075556401 0.075807938 0.076979963 0.078015223 0.080605513 0.082193812 0.088832407 0.091779766 0.098554897 0.098722894 0.099783828 0.109932922 0.112184679 0.113066412 0.114069818 0.127268877 0.130973919 0.136288022 0.137683125 0.139496879 0.140256294 0.147583933 0.151890132 0.158457268 0.161725342 0.169791809 0.173451364 0.176572746 0.182816887 0.194253481 0.204611080 0.213115307 0.216606799 0.224639950 0.239335250 0.250377592 0.258376367 0.294648691 0.312920981 0.354162572 0.387108664 0.411824185 0.453139364 0.501178220 0.513547798 0.584231027 0.603570025 0.624990847 0.625723892 0.675109414 0.735473804 0.739446570 0.752403435 0.758984135 0.773101853 0.775504191 0.781219367 0.781995927 0.785393360 0.787075947 0.802258542 0.803043480 0.819110098 0.830038861 0.841347295 0.845262180 0.850716703 0.855020917 0.867722032 0.893933960 0.899917657 0.900666647 0.908456190 0.912351095 0.913555356 0.917974166 0.972195675 1.364014663 1.499587865</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.22826952" y3="0.27325271" z3="1.66951043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40990512" y3="-0.4558372" z3="1.52477236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.86455042" y3="1.04584327" z3="2.3680398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.42183765" y3="0.76271901" z3="0.69695888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.4800584" y3="-0.41523689" z3="2.21259874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.87360914" y3="-1.10578282" z3="1.44179068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.26534766" y3="0.3462692" z3="2.37651954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25904757" y3="-1.18790795" z3="3.51528144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52982758" y3="-2.00406532" z3="3.3394859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.1936018" y3="-1.68689525" z3="3.81988995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79924185" y3="-0.32803283" z3="4.68717387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40734784" y3="0.60016463" z3="4.7491844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75487411" y3="0.00914868" z3="4.55675539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95138498" y3="-1.01637704" z3="6.05078027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26532801" y3="-1.06112608" z3="8.4766437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.2061216" y3="-1.62557371" z3="8.59839645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22475197" y3="-0.31356866" z3="9.29996999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10812243" y3="-2.05830569" z3="8.67343656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.1915202" y3="-2.83815586" z3="7.89281429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.23237976" y3="-2.56902794" z3="9.64994354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2781013" y3="-1.42010927" z3="8.60157331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.37620182" y3="-0.66475203" z3="9.40818203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35470345" y3="-0.86538341" z3="7.64960667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44927382" y3="-2.4037055" z3="8.68871138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39497642" y3="-1.85215365" z3="8.52570985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37057981" y3="-3.12958747" z3="7.85697446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54424429" y3="-3.16446498" z3="10.01129768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.59183837" y3="-2.46431254" z3="10.86605937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66853351" y3="-3.817659" z3="10.1673969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44677763" y3="-3.80150807" z3="10.0462322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72011153" y3="-1.99591343" z3="6.15135069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31216344" y3="-0.37961163" z3="7.13789498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53440575" y3="0.35826547" z3="6.90564932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97775125" y3="1.50989265" z3="6.48773214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.25833956" y3="2.10367708" z3="5.90280957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93148642" y3="2.0631382" z3="6.56751779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.16724608" y3="0.5774874" z3="5.93150159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.39010028" y3="1.2064226" z3="7.86731952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25879255" y3="2.1606949" z3="8.42519995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.11276997" y3="0.60201634" z3="8.4532076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05321333" y3="0.44988313" z3="7.81354988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14079041" y3="-0.41669569" z3="7.13059734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.82131769" y3="0.03742113" z3="8.80906862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89229179" y3="1.33625303" z3="7.37642842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94375562" y3="2.03770895" z3="6.36189508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20753593" y3="1.63194778" z3="8.21447571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2283,.2733,1.6695;-1.4099,-.4558,1.5248;-1.8646,1.0458,2.368;-2.4218,.7627,.697;-3.4801,-.4152,2.2126;-3.8736,-1.1058,1.4418;-4.2653,.3463,2.3765;-3.259,-1.1879,3.5153;-2.5298,-2.0041,3.3395;-4.1936,-1.6869,3.8199;-2.7992,-.328,4.6872;-3.4073,.6002,4.7492;-1.7549,.0091,4.5568;-2.9514,-1.0164,6.0508;-2.2653,-1.0611,8.4766;-3.2061,-1.6256,8.5984;-2.2248,-.3136,9.3;-1.1081,-2.0583,8.6734;-1.1915,-2.8382,7.8928;-1.2324,-2.569,9.6499;.2781,-1.4201,8.6016;.3762,-.6648,9.4082;.3547,-.8654,7.6496;1.4493,-2.4037,8.6887;2.395,-1.8522,8.5257;1.3706,-3.1296,7.857;1.5442,-3.1645,10.0113;1.5918,-2.4643,10.8661;.6685,-3.8177,10.1674;2.4468,-3.8015,10.0462;-3.7201,-1.9959,6.1514;-2.3122,-.3796,7.1379;-1.5344,.3583,6.9056;-6.9778,1.5099,6.4877;-6.2583,2.1037,5.9028;-7.9315,2.0631,6.5675;-7.1672,.5775,5.9315;-6.3901,1.2064,7.8673;-6.2588,2.1607,8.4252;-7.1128,.602,8.4532;-5.0532,.4499,7.8135;-5.1408,-.4167,7.1306;-4.8213,.0374,8.8091;-3.8923,1.3363,7.3764;-3.9438,2.0377,6.3619;-3.2075,1.6319,8.2145;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721167445015</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">0.006664601078 0.001131006274 0.028867635204 0.008512101244</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="132">-0.007403465 -0.003097179 0.000112530 0.000124575 0.000231369 0.000508049 0.000571761 0.000996131 0.001130949 0.001788366 0.002054020 0.002228283 0.002953743 0.003494576 0.004178209 0.004742260 0.005719486 0.006262718 0.007712871 0.008897429 0.010137712 0.012039858 0.014399962 0.015954760 0.017939273 0.020850401 0.023500526 0.025401980 0.027029858 0.031734844 0.033029778 0.033598571 0.033803984 0.036976845 0.037669401 0.039733147 0.045086946 0.046275251 0.047414846 0.048678086 0.050374831 0.051691336 0.051936880 0.052519141 0.053280669 0.055659069 0.057216407 0.058059012 0.061641965 0.065559950 0.069155940 0.071067656 0.072816541 0.075557400 0.075861571 0.076979535 0.078058950 0.080625837 0.082197713 0.088841578 0.091799899 0.098568510 0.098723095 0.099784825 0.109931894 0.112193533 0.113073776 0.114135690 0.127317933 0.130989852 0.136302778 0.137744914 0.139565189 0.140485087 0.147708650 0.151929501 0.158482422 0.161723346 0.169801701 0.173561959 0.177780911 0.182844284 0.194261651 0.204840286 0.213117850 0.216604072 0.224711453 0.239451411 0.250604474 0.258454734 0.294947341 0.313410998 0.354163554 0.387113474 0.411841404 0.453141178 0.501381363 0.513609749 0.584230488 0.603571142 0.625722092 0.628692096 0.675194014 0.735941307 0.739454944 0.752403488 0.758997924 0.773102061 0.775518268 0.781722354 0.782154346 0.785516597 0.787198984 0.802281306 0.803043866 0.819119367 0.830821402 0.841399459 0.845380802 0.850771775 0.855045726 0.867722161 0.893939317 0.899922205 0.900909389 0.908783315 0.912393302 0.913564145 0.917987430 0.972230235 1.366325448 1.500880454</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.24649291" y3="0.28683703" z3="1.66956025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.42322902" y3="-0.43661772" z3="1.51766598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.88412706" y3="1.05925931" z3="2.36913274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.44775639" y3="0.77876341" z3="0.69973145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.49158415" y3="-0.41091498" z3="2.21678264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88526112" y3="-1.10106197" z3="1.44532855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.28145323" y3="0.34546784" z3="2.38794023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25917297" y3="-1.18680581" z3="3.51584716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52729967" y3="-1.99940553" z3="3.33315801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19037655" y3="-1.6911676" z3="3.82400424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79502952" y3="-0.32791404" z3="4.68655882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40233265" y3="0.60111543" z3="4.75233695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75115546" y3="0.0092349" z3="4.55291893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.94157659" y3="-1.01670771" z3="6.04985865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26485476" y3="-1.05582408" z3="8.47733936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20629799" y3="-1.61855617" z3="8.60202046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22107393" y3="-0.3080201" z3="9.30010876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10964529" y3="-2.05563493" z3="8.67217695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.19512005" y3="-2.83503772" z3="7.89125663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.23546609" y3="-2.56657531" z3="9.64835761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2787781" y3="-1.42177312" z3="8.60162768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.37769206" y3="-0.66522893" z3="9.40700066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35965363" y3="-0.86904583" z3="7.64868479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44680259" y3="-2.40915643" z3="8.69388879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39466007" y3="-1.86123149" z3="8.53093148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36749619" y3="-3.13750245" z3="7.86430827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53719761" y3="-3.16614965" z3="10.01914636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58585398" y3="-2.46349861" z3="10.87179816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65923493" y3="-3.81608039" z3="10.17609031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.43760184" y3="-3.80613515" z3="10.05752061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70408708" y3="-2.00047214" z3="6.15153925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31431746" y3="-0.37314464" z3="7.13885107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53521136" y3="0.36243398" z3="6.90638779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.96484314" y3="1.50078426" z3="6.47879251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.24375125" y3="2.0819813" z3="5.88046416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.92057932" y3="2.05619112" z3="6.54717182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.15590504" y3="0.54861976" z3="5.94080766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38275365" y3="1.20958522" z3="7.8594107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25391033" y3="2.15059354" z3="8.41815685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.10948248" y3="0.61104474" z3="8.4380134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04658792" y3="0.45054681" z3="7.81420735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.13429151" y3="-0.4275615" z3="7.14091804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.81772951" y3="0.05105217" z3="8.82093632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88053295" y3="1.33001847" z3="7.37131688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93025965" y3="2.03050366" z3="6.35735178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20539178" y3="1.6336473" z3="8.21048119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2465,.2868,1.6696;-1.4232,-.4366,1.5177;-1.8841,1.0593,2.3691;-2.4478,.7788,.6997;-3.4916,-.4109,2.2168;-3.8853,-1.1011,1.4453;-4.2815,.3455,2.3879;-3.2592,-1.1868,3.5158;-2.5273,-1.9994,3.3332;-4.1904,-1.6912,3.824;-2.795,-.3279,4.6866;-3.4023,.6011,4.7523;-1.7512,.0092,4.5529;-2.9416,-1.0167,6.0499;-2.2649,-1.0558,8.4773;-3.2063,-1.6186,8.602;-2.2211,-.308,9.3001;-1.1096,-2.0556,8.6722;-1.1951,-2.835,7.8913;-1.2355,-2.5666,9.6484;.2788,-1.4218,8.6016;.3777,-.6652,9.407;.3597,-.869,7.6487;1.4468,-2.4092,8.6939;2.3947,-1.8612,8.5309;1.3675,-3.1375,7.8643;1.5372,-3.1661,10.0191;1.5859,-2.4635,10.8718;.6592,-3.8161,10.1761;2.4376,-3.8061,10.0575;-3.7041,-2.0005,6.1515;-2.3143,-.3731,7.1389;-1.5352,.3624,6.9064;-6.9648,1.5008,6.4788;-6.2438,2.082,5.8805;-7.9206,2.0562,6.5472;-7.1559,.5486,5.9408;-6.3828,1.2096,7.8594;-6.2539,2.1506,8.4182;-7.1095,.611,8.438;-5.0466,.4505,7.8142;-5.1343,-.4276,7.1409;-4.8177,.0511,8.8209;-3.8805,1.33,7.3713;-3.9303,2.0305,6.3574;-3.2054,1.6336,8.2105;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721134376175</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">0.010488230880 0.001411484306 0.026271812663 0.008511972932</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="132">-0.008627245 -0.004363601 0.000112575 0.000125075 0.000250997 0.000507028 0.000574327 0.001002124 0.001130597 0.001830253 0.002065262 0.002241156 0.002961631 0.003505563 0.004177625 0.004745746 0.005719709 0.006384130 0.008050518 0.008915894 0.010189959 0.012138817 0.014533714 0.015961834 0.018020136 0.020850085 0.023528568 0.025431316 0.027035252 0.031743383 0.033048563 0.033661164 0.033872674 0.037156685 0.038745215 0.041825872 0.045084118 0.046287542 0.047720237 0.049003069 0.050471643 0.051753731 0.052312270 0.052584073 0.053929442 0.055738937 0.057230323 0.058091248 0.062470051 0.065586619 0.069157350 0.071081513 0.072834903 0.075557142 0.075865305 0.076980490 0.078061838 0.080622431 0.082302687 0.088855779 0.091808474 0.098570322 0.098729198 0.099785577 0.109942970 0.112192430 0.113083670 0.114238684 0.127316241 0.131020086 0.136331495 0.137826650 0.139601414 0.140929152 0.147787874 0.152008824 0.158515349 0.161730424 0.169800860 0.173584892 0.178827139 0.183285548 0.194294413 0.205531614 0.213131250 0.216642370 0.224737377 0.239440961 0.250708894 0.258468578 0.295011751 0.313410899 0.354186562 0.387164945 0.411859144 0.453168251 0.501683354 0.513684385 0.584255911 0.603584066 0.625728559 0.636517046 0.675202813 0.736861421 0.739455234 0.752403704 0.759001780 0.773109419 0.775524475 0.781931194 0.783366591 0.785681480 0.787508713 0.802282130 0.803043828 0.819130970 0.831275462 0.841430137 0.846130826 0.850795799 0.855044149 0.867733328 0.893962286 0.899959670 0.900981902 0.909282994 0.912424584 0.913565591 0.917989519 0.972816840 1.366615202 1.501241013</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.26415798" y3="0.30057965" z3="1.66906196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.43597029" y3="-0.41663407" z3="1.50964439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.90390808" y3="1.07316184" z3="2.37037842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.4740282" y3="0.79550729" z3="0.70241936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.50228741" y3="-0.40831218" z3="2.22011918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.89526359" y3="-1.09985992" z3="1.44876419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.29725827" y3="0.34229743" z3="2.39735408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25787187" y3="-1.18580708" z3="3.51597504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52492933" y3="-1.9953976" z3="3.32682927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18459207" y3="-1.69358326" z3="3.83055219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78894963" y3="-0.32869985" z3="4.6854015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39463058" y3="0.60056423" z3="4.75133249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74551508" y3="0.00660068" z3="4.54898813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.93929866" y3="-1.01612298" z3="6.04997667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25721736" y3="-1.05539651" z3="8.47705668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.2015442" y3="-1.61411113" z3="8.60032986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21379953" y3="-0.30482754" z3="9.29749436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10579717" y3="-2.05785466" z3="8.67779401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.19302328" y3="-2.83912796" z3="7.89899755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.23386471" y3="-2.56506238" z3="9.655491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28383311" y3="-1.42737068" z3="8.6052332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.38407732" y3="-0.66788273" z3="9.40777406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36587931" y3="-0.87842752" z3="7.65028471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44909502" y3="-2.41719759" z3="8.70115719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39843382" y3="-1.87211587" z3="8.53766024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36849285" y3="-3.14743121" z3="7.87337126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53600797" y3="-3.17091995" z3="10.02841153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58472171" y3="-2.46615647" z3="10.879374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65643073" y3="-3.81857399" z3="10.18567182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.43502848" y3="-3.81256394" z3="10.0696921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72334912" y3="-1.99025028" z3="6.15455928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29670718" y3="-0.37933814" z3="7.13539931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52150019" y3="0.35955706" z3="6.90331588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.96357787" y3="1.48350448" z3="6.46551517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.24376205" y3="2.06878342" z3="5.87764577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.92283579" y3="2.03347124" z3="6.5279078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.14412647" y3="0.54128377" z3="5.92482252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38348793" y3="1.20527823" z3="7.85181068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2637255" y3="2.1682245" z3="8.39611102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.10767828" y3="0.60763314" z3="8.43833152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04195064" y3="0.45545222" z3="7.81742022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.12416374" y3="-0.41572703" z3="7.14480987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.81475525" y3="0.05538179" z3="8.81612728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88243147" y3="1.34063961" z3="7.3719351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93552317" y3="2.03680716" z3="6.35509934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19248718" y3="1.640481" z3="8.20448703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2642,.3006,1.6691;-1.436,-.4166,1.5096;-1.9039,1.0732,2.3704;-2.474,.7955,.7024;-3.5023,-.4083,2.2201;-3.8953,-1.0999,1.4488;-4.2973,.3423,2.3974;-3.2579,-1.1858,3.516;-2.5249,-1.9954,3.3268;-4.1846,-1.6936,3.8306;-2.7889,-.3287,4.6854;-3.3946,.6006,4.7513;-1.7455,.0066,4.549;-2.9393,-1.0161,6.05;-2.2572,-1.0554,8.4771;-3.2015,-1.6141,8.6003;-2.2138,-.3048,9.2975;-1.1058,-2.0579,8.6778;-1.193,-2.8391,7.899;-1.2339,-2.5651,9.6555;.2838,-1.4274,8.6052;.3841,-.6679,9.4078;.3659,-.8784,7.6503;1.4491,-2.4172,8.7012;2.3984,-1.8721,8.5377;1.3685,-3.1474,7.8734;1.536,-3.1709,10.0284;1.5847,-2.4662,10.8794;.6564,-3.8186,10.1857;2.435,-3.8126,10.0697;-3.7233,-1.9903,6.1546;-2.2967,-.3793,7.1354;-1.5215,.3596,6.9033;-6.9636,1.4835,6.4655;-6.2438,2.0688,5.8776;-7.9228,2.0335,6.5279;-7.1441,.5413,5.9248;-6.3835,1.2053,7.8518;-6.2637,2.1682,8.3961;-7.1077,.6076,8.4383;-5.042,.4555,7.8174;-5.1242,-.4157,7.1448;-4.8148,.0554,8.8161;-3.8824,1.3406,7.3719;-3.9355,2.0368,6.3551;-3.1925,1.6405,8.2045;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721129056607</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">0.009963850559 0.001700607614 0.030036517698 0.008511532015</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="132">-0.011202864 -0.003487904 0.000112820 0.000136405 0.000238638 0.000510564 0.000588186 0.001003220 0.001137155 0.001952018 0.002094450 0.002294052 0.002991812 0.003542272 0.004180350 0.004771646 0.005719966 0.006392701 0.008024716 0.008910516 0.010325053 0.012244742 0.014543650 0.015988504 0.018100687 0.020873947 0.023526422 0.025784929 0.027034737 0.031759434 0.033070668 0.033703857 0.034021500 0.037194668 0.038682249 0.043258307 0.045103904 0.046301541 0.048023274 0.049813350 0.050678150 0.051762075 0.052384607 0.052646189 0.054708427 0.055886173 0.057229406 0.058127153 0.063332555 0.065634155 0.069157547 0.071143415 0.072886933 0.075560840 0.075875099 0.076983644 0.078061407 0.080661797 0.082917308 0.089069326 0.091980028 0.098579300 0.098772456 0.099794207 0.109967620 0.112195363 0.113093707 0.114433668 0.127370427 0.131026417 0.136355789 0.138027200 0.139597311 0.141040666 0.147778581 0.152115858 0.158675298 0.161811193 0.169805100 0.173583260 0.178868360 0.183688663 0.194309550 0.206751021 0.213131377 0.216629847 0.224966590 0.239474204 0.250697043 0.258744348 0.295050666 0.313813821 0.354212171 0.387259699 0.411967190 0.453222897 0.501686516 0.513696750 0.584299881 0.603605603 0.625747740 0.643293360 0.675490754 0.737113214 0.739480385 0.752403699 0.759066232 0.773141755 0.775532062 0.781953886 0.784042479 0.785928575 0.789345700 0.802284963 0.803044639 0.819135013 0.831264601 0.841432318 0.848402074 0.850863197 0.855045228 0.867760412 0.893998855 0.899982842 0.901065200 0.909646842 0.912440598 0.913591833 0.917990902 0.974445435 1.366609848 1.505637244</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.28233553" y3="0.31165051" z3="1.67052751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.45330257" y3="-0.40157829" z3="1.50584813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.92166568" y3="1.08409139" z3="2.37150102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.49961887" y3="0.80726192" z3="0.70605007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.51407904" y3="-0.40316528" z3="2.22583119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9082012" y3="-1.09407799" z3="1.45483795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.30970204" y3="0.34374061" z3="2.40859129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25988004" y3="-1.18293495" z3="3.51822855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52564574" y3="-1.99029375" z3="3.3223934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18363487" y3="-1.69354502" z3="3.83744436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78633187" y3="-0.32674723" z3="4.68758215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3859039" y3="0.60627042" z3="4.75473729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74032308" y3="0.00209738" z3="4.55084247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.93457767" y3="-1.01366338" z3="6.05207416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25606023" y3="-1.04972676" z3="8.479849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.20050233" y3="-1.60679824" z3="8.60667657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20751086" y3="-0.29966984" z3="9.30023617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1066226" y3="-2.05547808" z3="8.67736345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.19662994" y3="-2.83646248" z3="7.89858223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.23529106" y3="-2.56295346" z3="9.65498021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28514219" y3="-1.42944299" z3="8.60498309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.38725616" y3="-0.66901446" z3="9.40629698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3698083" y3="-0.88238674" z3="7.64921232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44731551" y3="-2.42275505" z3="8.704246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39851859" y3="-1.88124275" z3="8.53962351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3648252" y3="-3.15531733" z3="7.87873056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53119487" y3="-3.1726509" z3="10.03387705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58245681" y3="-2.46536926" z3="10.88253146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64916186" y3="-3.816519" z3="10.19307853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.42771638" y3="-3.81762043" z3="10.07743466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6933126" y3="-1.9973511" z3="6.15464319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30337398" y3="-0.37026908" z3="7.13994473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52353295" y3="0.36503091" z3="6.90639322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95499354" y3="1.47218968" z3="6.44967895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.23183885" y3="2.05057338" z3="5.85233677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.91101985" y3="2.0246996" z3="6.50708036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.13693699" y3="0.51876539" z3="5.9203309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37718647" y3="1.20703057" z3="7.83933308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25127033" y3="2.16990915" z3="8.37560698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.10239582" y3="0.61522729" z3="8.43728963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.03833832" y3="0.45374727" z3="7.81090078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11674746" y3="-0.43303839" z3="7.14602381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.81370088" y3="0.06522678" z3="8.82285793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87333798" y3="1.33377629" z3="7.37122952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92130934" y3="2.03481511" z3="6.35854626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2002502" y3="1.63442478" z3="8.2115008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2823,.3117,1.6705;-1.4533,-.4016,1.5058;-1.9217,1.0841,2.3715;-2.4996,.8073,.7061;-3.5141,-.4032,2.2258;-3.9082,-1.0941,1.4548;-4.3097,.3437,2.4086;-3.2599,-1.1829,3.5182;-2.5256,-1.9903,3.3224;-4.1836,-1.6935,3.8374;-2.7863,-.3267,4.6876;-3.3859,.6063,4.7547;-1.7403,.0021,4.5508;-2.9346,-1.0137,6.0521;-2.2561,-1.0497,8.4798;-3.2005,-1.6068,8.6067;-2.2075,-.2997,9.3002;-1.1066,-2.0555,8.6774;-1.1966,-2.8365,7.8986;-1.2353,-2.563,9.655;.2851,-1.4294,8.605;.3873,-.669,9.4063;.3698,-.8824,7.6492;1.4473,-2.4228,8.7042;2.3985,-1.8812,8.5396;1.3648,-3.1553,7.8787;1.5312,-3.1727,10.0339;1.5825,-2.4654,10.8825;.6492,-3.8165,10.1931;2.4277,-3.8176,10.0774;-3.6933,-1.9974,6.1546;-2.3034,-.3703,7.1399;-1.5235,.365,6.9064;-6.955,1.4722,6.4497;-6.2318,2.0506,5.8523;-7.911,2.0247,6.5071;-7.1369,.5188,5.9203;-6.3772,1.207,7.8393;-6.2513,2.1699,8.3756;-7.1024,.6152,8.4373;-5.0383,.4537,7.8109;-5.1167,-.433,7.146;-4.8137,.0652,8.8229;-3.8733,1.3338,7.3712;-3.9213,2.0348,6.3585;-3.2003,1.6344,8.2115;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721143230996</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">0.011797213662 0.001515251651 0.028630705605 0.008513765995</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="132">-0.012309374 -0.003411931 0.000113013 0.000135242 0.000233738 0.000517927 0.000593302 0.001013924 0.001154745 0.001966444 0.002092077 0.002303658 0.003014139 0.003579652 0.004237367 0.004771335 0.005721005 0.006393177 0.008151522 0.008924817 0.010412713 0.012305875 0.014574006 0.016058560 0.018132268 0.020953197 0.023562993 0.026360329 0.027061837 0.031781744 0.033095683 0.033721833 0.034407809 0.037227833 0.039919638 0.043304657 0.045111994 0.046299626 0.048020770 0.050007927 0.050868935 0.051761636 0.052376235 0.052637056 0.054734986 0.055889194 0.057238852 0.058136885 0.063419616 0.065624867 0.069165308 0.071294505 0.072925059 0.075573178 0.075911925 0.076987668 0.078062620 0.080696940 0.083665037 0.089359389 0.092265099 0.098602641 0.098808477 0.099806194 0.109973824 0.112197745 0.113094271 0.114470138 0.127457562 0.131026302 0.136359456 0.138245535 0.139612166 0.141031932 0.147811013 0.152105806 0.158695003 0.161793136 0.169807252 0.173636815 0.179087318 0.183681990 0.194308909 0.207582075 0.213163279 0.216632913 0.225157641 0.239466910 0.250719053 0.258858351 0.295222032 0.315186224 0.354307806 0.387255904 0.412032802 0.453267172 0.502488785 0.513912655 0.584309877 0.603622772 0.625747234 0.644432234 0.675676409 0.737442287 0.739504410 0.752403919 0.759135792 0.773162077 0.775544516 0.781954619 0.784094712 0.785938552 0.790993922 0.802290486 0.803045990 0.819134967 0.831838547 0.841455148 0.849473628 0.850971473 0.855060706 0.867770699 0.894008023 0.899986881 0.901125362 0.909737794 0.912442299 0.913629963 0.917994823 0.975452507 1.366741255 1.512537947</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.30217855" y3="0.3234982" z3="1.67120185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.47263233" y3="-0.3867493" z3="1.49668484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.93768995" y3="1.09284753" z3="2.3725348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.52824957" y3="0.82261215" z3="0.71053764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.52653624" y3="-0.39662811" z3="2.23460949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92570554" y3="-1.08405773" z3="1.46417975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.32268584" y3="0.34700832" z3="2.42842829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25839673" y3="-1.18107302" z3="3.52163086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52364797" y3="-1.98556578" z3="3.31607654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17764149" y3="-1.69601809" z3="3.84784111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77739459" y3="-0.32707807" z3="4.6891876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37788283" y3="0.60681656" z3="4.75983657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.731634" y3="0.00283368" z3="4.5491764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92432007" y3="-1.01361164" z3="6.05384896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25146345" y3="-1.04528713" z3="8.48271298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.19771073" y3="-1.59931081" z3="8.61074311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20078904" y3="-0.29418835" z3="9.30204251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10545309" y3="-2.05453613" z3="8.68133993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.19910354" y3="-2.83673292" z3="7.9042293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.23521314" y3="-2.55952696" z3="9.65996055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28842164" y3="-1.43366395" z3="8.60629045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.39338895" y3="-0.67096164" z3="9.40511048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37479023" y3="-0.88997107" z3="7.64868932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44719374" y3="-2.43066925" z3="8.70848559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40010737" y3="-1.8928312" z3="8.54179919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3620667" y3="-3.16570487" z3="7.88541834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52920031" y3="-3.17642582" z3="10.04051928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.582787" y3="-2.46654917" z3="10.88689519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64543101" y3="-3.81725029" z3="10.20202643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.42386377" y3="-3.82375912" z3="10.08591033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69852222" y3="-1.99345527" z3="6.15976834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29409675" y3="-0.36820949" z3="7.14091982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.51580949" y3="0.36801103" z3="6.90832713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94655212" y3="1.46074284" z3="6.4346305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.22490985" y3="2.03627162" z3="5.8319852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.90740613" y3="2.01013756" z3="6.48088392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.12587742" y3="0.49874295" z3="5.91491292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37486298" y3="1.2064054" z3="7.82918813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25797311" y3="2.16554889" z3="8.36420019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.10313465" y3="0.61710441" z3="8.412603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.03370004" y3="0.45435214" z3="7.81435956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11007445" y3="-0.42510945" z3="7.14993646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.81691959" y3="0.06538077" z3="8.82161922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86808807" y3="1.33448963" z3="7.36968607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92225835" y3="2.03117465" z3="6.35010397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18470563" y3="1.64140252" z3="8.20681616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3022,.3235,1.6712;-1.4726,-.3867,1.4967;-1.9377,1.0928,2.3725;-2.5282,.8226,.7105;-3.5265,-.3966,2.2346;-3.9257,-1.0841,1.4642;-4.3227,.347,2.4284;-3.2584,-1.1811,3.5216;-2.5236,-1.9856,3.3161;-4.1776,-1.696,3.8478;-2.7774,-.3271,4.6892;-3.3779,.6068,4.7598;-1.7316,.0028,4.5492;-2.9243,-1.0136,6.0538;-2.2515,-1.0453,8.4827;-3.1977,-1.5993,8.6107;-2.2008,-.2942,9.302;-1.1055,-2.0545,8.6813;-1.1991,-2.8367,7.9042;-1.2352,-2.5595,9.66;.2884,-1.4337,8.6063;.3934,-.671,9.4051;.3748,-.89,7.6487;1.4472,-2.4307,8.7085;2.4001,-1.8928,8.5418;1.3621,-3.1657,7.8854;1.5292,-3.1764,10.0405;1.5828,-2.4665,10.8869;.6454,-3.8173,10.202;2.4239,-3.8238,10.0859;-3.6985,-1.9935,6.1598;-2.2941,-.3682,7.1409;-1.5158,.368,6.9083;-6.9466,1.4607,6.4346;-6.2249,2.0363,5.832;-7.9074,2.0101,6.4809;-7.1259,.4987,5.9149;-6.3749,1.2064,7.8292;-6.258,2.1655,8.3642;-7.1031,.6171,8.4126;-5.0337,.4544,7.8144;-5.1101,-.4251,7.1499;-4.8169,.0654,8.8216;-3.8681,1.3345,7.3697;-3.9223,2.0312,6.3501;-3.1847,1.6414,8.2068;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721136191885</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">0.009665179781 0.001474834741 0.029909209404 0.008512378688</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="132">-0.012329004 -0.004584449 0.000113173 0.000135872 0.000267883 0.000527766 0.000598653 0.001015661 0.001153543 0.001976553 0.002135167 0.002339465 0.003013896 0.003578723 0.004267890 0.004817475 0.005721037 0.006397385 0.008217771 0.008932211 0.010424613 0.012346858 0.014635275 0.016097548 0.018140228 0.020980424 0.023576074 0.026606543 0.027127106 0.031796707 0.033105458 0.033727999 0.034665651 0.037241032 0.043277406 0.043910006 0.045114952 0.046339718 0.048084662 0.050007817 0.050896737 0.051764135 0.052445087 0.052774501 0.054863565 0.055918714 0.057253464 0.058138265 0.063436098 0.065632688 0.069162134 0.071404955 0.072939691 0.075584697 0.075905699 0.076986148 0.078073122 0.080712275 0.084011101 0.089491915 0.092410902 0.098621243 0.098809794 0.099813197 0.109973347 0.112198191 0.113094334 0.114467387 0.127518702 0.131029598 0.136359413 0.138433582 0.139636748 0.141102094 0.147857869 0.152148838 0.158796965 0.161981105 0.169809026 0.173718563 0.179676340 0.183756057 0.194334810 0.207744571 0.213263521 0.216643848 0.225303343 0.239520262 0.250714562 0.258849943 0.295327463 0.316523102 0.354490093 0.387254136 0.412040491 0.453267253 0.504604851 0.514703779 0.584310373 0.603623651 0.625750231 0.644414858 0.675703931 0.739124474 0.739597335 0.752404444 0.759164881 0.773168683 0.775571854 0.781957219 0.784928399 0.785944085 0.792413433 0.802292427 0.803052588 0.819137473 0.833440137 0.841464889 0.849724797 0.851146846 0.855060896 0.867771842 0.894008286 0.900023348 0.901123189 0.909757785 0.912443473 0.913640748 0.917994791 0.975655856 1.367584335 1.517954938</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.32143896" y3="0.33486806" z3="1.67207413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.48869234" y3="-0.37105074" z3="1.48616877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.95450736" y3="1.10379776" z3="2.37398085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.55815878" y3="0.83805046" z3="0.71574026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.53940165" y3="-0.39336548" z3="2.24248851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.94155119" y3="-1.08172224" z3="1.472983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.33840277" y3="0.34648989" z3="2.44474385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25919942" y3="-1.17963831" z3="3.52537837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52387716" y3="-1.98155996" z3="3.31305475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17452815" y3="-1.69706326" z3="3.85715887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77337719" y3="-0.32678755" z3="4.69182615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3665793" y3="0.60960564" z3="4.76205684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72662138" y3="-0.0041877" z3="4.54944735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92158846" y3="-1.0117263" z3="6.05752875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24641686" y3="-1.04136128" z3="8.4862852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.19432959" y3="-1.59209332" z3="8.61585072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1929297" y3="-0.28860921" z3="9.30383961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10350585" y3="-2.05389943" z3="8.68566477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.20092659" y3="-2.83716963" z3="7.91009375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.23374445" y3="-2.55642554" z3="9.66556874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29229413" y3="-1.43783271" z3="8.60739694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.40069581" y3="-0.67295578" z3="9.40371158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37942717" y3="-0.89744137" z3="7.6479916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44763853" y3="-2.43863134" z3="8.71156961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40233064" y3="-1.90491668" z3="8.54172152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35867993" y3="-3.17627743" z3="7.89123025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52855367" y3="-3.18000965" z3="10.04621695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58547238" y3="-2.46731067" z3="10.89002164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64270335" y3="-3.81719822" z3="10.21103466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.42108439" y3="-3.83030997" z3="10.09294946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68504604" y3="-1.99390946" z3="6.16278131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28931429" y3="-0.36633003" z3="7.14402399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.51085765" y3="0.36978155" z3="6.91021555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94007359" y3="1.44969361" z3="6.4159036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.2149798" y3="2.02808511" z3="5.82851705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.90275431" y3="1.99429666" z3="6.45658928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.10713107" y3="0.49617171" z3="5.89044209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37617533" y3="1.20025514" z3="7.81238794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26598912" y3="2.17286615" z3="8.3394779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.10493084" y3="0.61034513" z3="8.40511664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.03124644" y3="0.45643954" z3="7.80721065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10085705" y3="-0.43438449" z3="7.14880671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.81490356" y3="0.07621676" z3="8.82350934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86560745" y3="1.3385136" z3="7.36976177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90902799" y3="2.03823802" z3="6.35717522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19417715" y3="1.64090922" z3="8.21019176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3214,.3349,1.6721;-1.4887,-.3711,1.4862;-1.9545,1.1038,2.374;-2.5582,.8381,.7157;-3.5394,-.3934,2.2425;-3.9416,-1.0817,1.473;-4.3384,.3465,2.4447;-3.2592,-1.1796,3.5254;-2.5239,-1.9816,3.3131;-4.1745,-1.6971,3.8572;-2.7734,-.3268,4.6918;-3.3666,.6096,4.7621;-1.7266,-.0042,4.5494;-2.9216,-1.0117,6.0575;-2.2464,-1.0414,8.4863;-3.1943,-1.5921,8.6159;-2.1929,-.2886,9.3038;-1.1035,-2.0539,8.6857;-1.2009,-2.8372,7.9101;-1.2337,-2.5564,9.6656;.2923,-1.4378,8.6074;.4007,-.673,9.4037;.3794,-.8974,7.648;1.4476,-2.4386,8.7116;2.4023,-1.9049,8.5417;1.3587,-3.1763,7.8912;1.5286,-3.18,10.0462;1.5855,-2.4673,10.89;.6427,-3.8172,10.211;2.4211,-3.8303,10.0929;-3.685,-1.9939,6.1628;-2.2893,-.3663,7.144;-1.5109,.3698,6.9102;-6.9401,1.4497,6.4159;-6.215,2.0281,5.8285;-7.9028,1.9943,6.4566;-7.1071,.4962,5.8904;-6.3762,1.2003,7.8124;-6.266,2.1729,8.3395;-7.1049,.6103,8.4051;-5.0312,.4564,7.8072;-5.1009,-.4344,7.1488;-4.8149,.0762,8.8235;-3.8656,1.3385,7.3698;-3.909,2.0382,6.3572;-3.1942,1.6409,8.2102;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721140114371</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">0.008328517217 0.001453628246 0.031733014757 0.008511959716</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="132">-0.012502263 -0.003543576 0.000112998 0.000142937 0.000251009 0.000527941 0.000600984 0.001015632 0.001156821 0.001995641 0.002176694 0.002490757 0.003043977 0.003623014 0.004268481 0.004856008 0.005721110 0.006396971 0.008217378 0.008931975 0.010427067 0.012390908 0.014628035 0.016093639 0.018145339 0.020979097 0.023576026 0.026626802 0.027144965 0.031803524 0.033111581 0.033730743 0.034717170 0.037249212 0.043279566 0.045105546 0.046040205 0.046889770 0.048525491 0.050012497 0.050893529 0.051763732 0.052492380 0.053223719 0.055391283 0.056064094 0.057425017 0.058140074 0.063467313 0.065631524 0.069197437 0.071483799 0.072982791 0.075594561 0.075938572 0.076990076 0.078073529 0.080723755 0.084003415 0.089500625 0.092419227 0.098623247 0.098843207 0.099815405 0.109975636 0.112198074 0.113095096 0.114498856 0.127531784 0.131031138 0.136361650 0.138481061 0.139632578 0.141097447 0.147852663 0.152319406 0.159045094 0.163019694 0.169812185 0.173834784 0.180027426 0.183825802 0.194352487 0.207738871 0.213427638 0.216641673 0.225543788 0.239579472 0.250920012 0.259010143 0.295391313 0.317402137 0.354698266 0.387269340 0.412041727 0.453267434 0.506620086 0.516175004 0.584312243 0.603626449 0.625768999 0.644495468 0.675705474 0.739473065 0.741280756 0.752404512 0.759172126 0.773169175 0.775591620 0.781961063 0.785856225 0.786141810 0.793408892 0.802295348 0.803070387 0.819139202 0.835775290 0.841464945 0.849732378 0.851149945 0.855062196 0.867771969 0.894019182 0.900066067 0.901618210 0.909825596 0.912478117 0.913640491 0.917995019 0.975722362 1.369513232 1.522306065</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.33992013" y3="0.3446401" z3="1.67567836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.51050376" y3="-0.36002171" z3="1.48170258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.96832474" y3="1.11075725" z3="2.37788758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.58436876" y3="0.85040509" z3="0.72327405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.55179867" y3="-0.38642594" z3="2.25217607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95817652" y3="-1.07330415" z3="1.48370503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34925686" y3="0.35136492" z3="2.46167617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25992958" y3="-1.17608274" z3="3.53048753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52503498" y3="-1.97628723" z3="3.30919231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17184614" y3="-1.69673186" z3="3.86768338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76445603" y3="-0.3268659" z3="4.69572056">
                           <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="a13" x3="-1.71626246" y3="-0.0081557" z3="4.54995009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91043098" y3="-1.01171238" z3="6.06156858">
                           <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="H" id="a17" x3="-2.18583031" y3="-0.28308085" z3="9.30939198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10323451" y3="-2.05172035" z3="8.68927137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.23273738" y3="-2.55298693" z3="9.66983309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29457396" y3="-1.44064755" z3="8.60733616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.40711778" y3="-0.6744975" z3="9.40179533">
                           <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="a24" x3="1.44660107" y3="-2.44512655" z3="8.71194801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40277431" y3="-1.91531612" z3="8.5383318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35322429" y3="-3.18503427" z3="7.8941699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52805508" y3="-3.18247332" z3="10.04867201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58994361" y3="-2.46726548" z3="10.88995799">
                           <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="H" id="a30" x3="2.41809613" y3="-3.83602097" z3="10.09527638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67626346" y3="-1.99612308" z3="6.16826266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28740219" y3="-0.35993066" z3="7.149672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.51038909" y3="0.37750276" z3="6.91704762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.92998111" y3="1.44054239" z3="6.39585332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.20209554" y3="2.01482802" z3="5.79678403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.89141431" y3="1.98705652" z3="6.42823499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.09728433" y3="0.47344151" z3="5.8810303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37349286" y3="1.20187143" z3="7.80042714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26295122" y3="2.17025767" z3="8.32441998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.10595644" y3="0.61575241" z3="8.39010956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.03104321" y3="0.45343361" z3="7.80558144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09680371" y3="-0.43328178" z3="7.14714624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.82414517" y3="0.0720776" z3="8.81849482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86165243" y3="1.33308948" z3="7.37161018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90847597" y3="2.03318933" z3="6.3537849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18968479" y3="1.64000873" z3="8.21653703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3399,.3446,1.6757;-1.5105,-.36,1.4817;-1.9683,1.1108,2.3779;-2.5844,.8504,.7233;-3.5518,-.3864,2.2522;-3.9582,-1.0733,1.4837;-4.3493,.3514,2.4617;-3.2599,-1.1761,3.5305;-2.525,-1.9763,3.3092;-4.1718,-1.6967,3.8677;-2.7645,-.3269,4.6957;-3.3542,.6131,4.77;-1.7163,-.0082,4.55;-2.9104,-1.0117,6.0616;-2.2436,-1.0357,8.4922;-3.1924,-1.5842,8.6247;-2.1858,-.2831,9.3094;-1.1032,-2.0517,8.6893;-1.2051,-2.8356,7.9148;-1.2327,-2.553,9.6698;.2946,-1.4406,8.6073;.4071,-.6745,9.4018;.3819,-.9026,7.6467;1.4466,-2.4451,8.7119;2.4028,-1.9153,8.5383;1.3532,-3.185,7.8942;1.5281,-3.1825,10.0487;1.5899,-2.4673,10.89;.6402,-3.8157,10.2178;2.4181,-3.836,10.0953;-3.6763,-1.9961,6.1683;-2.2874,-.3599,7.1497;-1.5104,.3775,6.917;-6.93,1.4405,6.3959;-6.2021,2.0148,5.7968;-7.8914,1.9871,6.4282;-7.0973,.4734,5.881;-6.3735,1.2019,7.8004;-6.263,2.1703,8.3244;-7.106,.6158,8.3901;-5.031,.4534,7.8056;-5.0968,-.4333,7.1471;-4.8241,.0721,8.8185;-3.8617,1.3331,7.3716;-3.9085,2.0332,6.3538;-3.1897,1.64,8.2165;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721171411012</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">0.006080228349 0.000991679333 0.031186167609 0.008512070848</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="132">-0.012914035 -0.001993433 0.000113545 0.000139019 0.000294649 0.000527978 0.000629180 0.001022191 0.001166391 0.002031181 0.002185337 0.002640891 0.003144879 0.003764733 0.004285483 0.004904739 0.005721444 0.006396949 0.008220967 0.008941123 0.010448649 0.012452827 0.014657579 0.016119231 0.018157019 0.020980178 0.023588060 0.026627117 0.027145994 0.031809748 0.033120088 0.033734067 0.034730532 0.037260156 0.043285264 0.045105713 0.046167123 0.047322402 0.048904511 0.050010560 0.050892301 0.051763037 0.052503850 0.053457935 0.055637419 0.056165658 0.057609559 0.058144080 0.063666386 0.065663735 0.069297894 0.071493439 0.073051921 0.075599827 0.075985974 0.077000328 0.078077228 0.080724784 0.084081098 0.089504914 0.092424377 0.098623349 0.098972533 0.099816553 0.109975715 0.112198168 0.113095517 0.114500606 0.127540491 0.131031463 0.136362478 0.138480816 0.139645160 0.141104572 0.147864231 0.152428793 0.159166451 0.164139124 0.169813442 0.173914869 0.180119750 0.183829094 0.194355768 0.207787020 0.213489714 0.216653453 0.225858698 0.239577146 0.251420122 0.259264196 0.295471738 0.317838821 0.354788197 0.387359483 0.412042201 0.453275916 0.507210737 0.516736568 0.584312571 0.603629061 0.625770314 0.644495893 0.675716127 0.739475596 0.742031165 0.752404685 0.759173097 0.773169764 0.775598253 0.781961195 0.785887669 0.786610100 0.793754545 0.802300482 0.803093908 0.819139647 0.837290997 0.841491708 0.849813876 0.851151896 0.855068348 0.867772397 0.894041674 0.900102489 0.902379076 0.910051305 0.912641069 0.913642712 0.917999173 0.975788864 1.371003208 1.525457112</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.35581191" y3="0.35078808" z3="1.67754539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.52680093" y3="-0.35299824" z3="1.4714799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97716699" y3="1.11267905" z3="2.38002578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60890471" y3="0.86224731" z3="0.7299179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.5628041" y3="-0.38240333" z3="2.26220046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.97593777" y3="-1.06541665" z3="1.49495946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.35873583" y3="0.35475264" z3="2.4813416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26175946" y3="-1.1757201" z3="3.53597935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52688199" y3="-1.97389683" z3="3.30815803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.1707681" y3="-1.69830929" z3="3.8770828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76315525" y3="-0.3270448" z3="4.70052504">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71441981" y3="-0.01075529" z3="4.55350233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90873504" y3="-1.01045092" z3="6.06727647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23877056" y3="-1.03157699" z3="8.49728219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.1891086" y3="-1.57686209" z3="8.63218916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17780617" y3="-0.27734134" z3="9.31277889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10124739" y3="-2.05077804" z3="8.69491698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.20741276" y3="-2.83645635" z3="7.92295062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.23025452" y3="-2.548789" z3="9.67733785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29829156" y3="-1.44439118" z3="8.60784757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.41530933" y3="-0.67640587" z3="9.39997071">
                           <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="a24" x3="1.44748581" y3="-2.45235052" z3="8.7120289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40479038" y3="-1.92622912" z3="8.53339794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.34894856" y3="-3.19469231" z3="7.89699681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53114281" y3="-3.18556126" z3="10.05100281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.59883665" y3="-2.46776732" z3="10.88969307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64155808" y3="-3.81493386" z3="10.22557388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.4189928" y3="-3.84228813" z3="10.09645289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66873799" y3="-1.99597219" z3="6.17502919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28288393" y3="-0.35799506" z3="7.15374705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.50456061" y3="0.37863751" z3="6.91942329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.92121585" y3="1.4367411" z3="6.37667246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.19372217" y3="2.02092984" z3="5.7971562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.89206194" y3="1.97142632" z3="6.39802099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.07211369" y3="0.47668144" z3="5.8528356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37651102" y3="1.19549669" z3="7.78276858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27791592" y3="2.16366258" z3="8.31040435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.11147548" y3="0.60501019" z3="8.35892339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.02931788" y3="0.45454995" z3="7.80036253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08814217" y3="-0.43686232" z3="7.14455503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.82704751" y3="0.07847688" z3="8.82011728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85928782" y3="1.33710077" z3="7.37417867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89850372" y3="2.04042722" z3="6.36147672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19397386" y3="1.64041114" z3="8.22199212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3558,.3508,1.6775;-1.5268,-.353,1.4715;-1.9772,1.1127,2.38;-2.6089,.8622,.7299;-3.5628,-.3824,2.2622;-3.9759,-1.0654,1.495;-4.3587,.3548,2.4813;-3.2618,-1.1757,3.536;-2.5269,-1.9739,3.3082;-4.1708,-1.6983,3.8771;-2.7632,-.327,4.7005;-3.3502,.6139,4.7744;-1.7144,-.0108,4.5535;-2.9087,-1.0105,6.0673;-2.2388,-1.0316,8.4973;-3.1891,-1.5769,8.6322;-2.1778,-.2773,9.3128;-1.1012,-2.0508,8.6949;-1.2074,-2.8365,7.923;-1.2303,-2.5488,9.6773;.2983,-1.4444,8.6078;.4153,-.6764,9.4;.3848,-.9093,7.6454;1.4475,-2.4524,8.712;2.4048,-1.9262,8.5334;1.3489,-3.1947,7.897;1.5311,-3.1856,10.051;1.5988,-2.4678,10.8897;.6416,-3.8149,10.2256;2.419,-3.8423,10.0965;-3.6687,-1.996,6.175;-2.2829,-.358,7.1537;-1.5046,.3786,6.9194;-6.9212,1.4367,6.3767;-6.1937,2.0209,5.7972;-7.8921,1.9714,6.398;-7.0721,.4767,5.8528;-6.3765,1.1955,7.7828;-6.2779,2.1637,8.3104;-7.1115,.605,8.3589;-5.0293,.4545,7.8004;-5.0881,-.4369,7.1446;-4.827,.0785,8.8201;-3.8593,1.3371,7.3742;-3.8985,2.0404,6.3615;-3.194,1.6404,8.222;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721181026717</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">0.004275706049 0.000802534917 0.028910592055 0.008515718317</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="132">-0.012978236 -0.001437717 0.000112936 0.000147431 0.000266523 0.000527003 0.000656618 0.001033071 0.001178828 0.002044203 0.002188592 0.002725098 0.003237223 0.003996850 0.004394968 0.004978553 0.005721511 0.006396880 0.008221648 0.008941069 0.010486031 0.012497854 0.014678563 0.016136281 0.018177130 0.020984373 0.023604449 0.026630357 0.027148020 0.031817309 0.033141002 0.033735070 0.034735310 0.037276436 0.043287582 0.045108173 0.046190290 0.047437415 0.048950287 0.050040651 0.050917904 0.051763948 0.052509926 0.053558508 0.055628821 0.056172649 0.057625320 0.058146965 0.063796141 0.065730090 0.069341882 0.071496714 0.073167308 0.075604907 0.075983622 0.077001729 0.078141025 0.080725105 0.084441953 0.089532215 0.092452289 0.098625040 0.099185968 0.099818089 0.109976006 0.112200229 0.113096147 0.114510106 0.127541852 0.131032943 0.136368632 0.138520679 0.139697902 0.141313196 0.147923109 0.152458984 0.159167050 0.164788123 0.169813758 0.173954166 0.180122531 0.183872063 0.194357411 0.207849533 0.213504776 0.216680188 0.226165532 0.239598829 0.251877430 0.259530866 0.295567205 0.318003513 0.354802213 0.387449355 0.412043275 0.453280575 0.507274215 0.516769399 0.584316614 0.603635988 0.625773250 0.644838133 0.675741692 0.739478909 0.742036923 0.752405579 0.759173164 0.773170903 0.775598390 0.781961791 0.785888262 0.786603336 0.793765744 0.802304648 0.803097778 0.819139694 0.837450045 0.841504333 0.850094764 0.851463968 0.855070363 0.867774325 0.894060859 0.900178935 0.903568622 0.910492374 0.913166651 0.913649067 0.918003756 0.975837893 1.371276106 1.526946001</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.36922273" y3="0.3582919" z3="1.6844012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5426014" y3="-0.34528844" z3="1.46933187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.98514891" y3="1.11766062" z3="2.38779613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62882298" y3="0.87358084" z3="0.74106462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57278531" y3="-0.37720399" z3="2.2740188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.98968193" y3="-1.06048457" z3="1.50740937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.36896273" y3="0.35876965" z3="2.49970701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26318003" y3="-1.17296357" z3="3.54419414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53001861" y3="-1.97075494" z3="3.3100912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17005275" y3="-1.6965268" z3="3.88967547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7557348" y3="-0.32749168" z3="4.70712667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.33860544" y3="0.61607924" z3="4.78408481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7065664" y3="-0.01543267" z3="4.55512128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89876527" y3="-1.01141471" z3="6.07420928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23398319" y3="-1.02757433" z3="8.50558626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.18571447" y3="-1.56991388" z3="8.64353942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16959758" y3="-0.2716788" z3="9.31922748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0990704" y3="-2.04973479" z3="8.70283126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.21099252" y3="-2.83716568" z3="7.9335099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.22599521" y3="-2.54427619" z3="9.68715893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30206418" y3="-1.44810819" z3="8.60818148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.42559034" y3="-0.67896348" z3="9.39817381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38551463" y3="-0.91518221" z3="7.64442312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44832873" y3="-2.45949516" z3="8.70848651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40635589" y3="-1.93698143" z3="8.52323263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.34270674" y3="-3.20343663" z3="7.8958668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53732285" y3="-3.18969272" z3="10.0485223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61339589" y3="-2.47017067" z3="10.88497982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64630205" y3="-3.81503408" z3="10.23019954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.42267196" y3="-3.84986399" z3="10.08996547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66080975" y3="-1.99823271" z3="6.18237626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27678258" y3="-0.35721632" z3="7.16049793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.50491354" y3="0.3850221" z3="6.92773024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.91573013" y3="1.43162253" z3="6.35265749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.18138585" y3="2.01246054" z3="5.76824561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.87880565" y3="1.97162785" z3="6.37414317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.06855377" y3="0.46827839" z3="5.83101374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38177871" y3="1.19312368" z3="7.76512672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28739499" y3="2.16723771" z3="8.28960465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.12124023" y3="0.60294517" z3="8.34488734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.03471641" y3="0.45354608" z3="7.79400949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08680247" y3="-0.43878258" z3="7.13909626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.83953311" y3="0.07739893" z3="8.81295914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86360427" y3="1.33894955" z3="7.37528534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89695168" y3="2.04209143" z3="6.3618081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19971626" y3="1.64083521" z3="8.2263302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3692,.3583,1.6844;-1.5426,-.3453,1.4693;-1.9851,1.1177,2.3878;-2.6288,.8736,.7411;-3.5728,-.3772,2.274;-3.9897,-1.0605,1.5074;-4.369,.3588,2.4997;-3.2632,-1.173,3.5442;-2.53,-1.9708,3.3101;-4.1701,-1.6965,3.8897;-2.7557,-.3275,4.7071;-3.3386,.6161,4.7841;-1.7066,-.0154,4.5551;-2.8988,-1.0114,6.0742;-2.234,-1.0276,8.5056;-3.1857,-1.5699,8.6435;-2.1696,-.2717,9.3192;-1.0991,-2.0497,8.7028;-1.211,-2.8372,7.9335;-1.226,-2.5443,9.6872;.3021,-1.4481,8.6082;.4256,-.679,9.3982;.3855,-.9152,7.6444;1.4483,-2.4595,8.7085;2.4064,-1.937,8.5232;1.3427,-3.2034,7.8959;1.5373,-3.1897,10.0485;1.6134,-2.4702,10.885;.6463,-3.815,10.2302;2.4227,-3.8499,10.09;-3.6608,-1.9982,6.1824;-2.2768,-.3572,7.1605;-1.5049,.385,6.9277;-6.9157,1.4316,6.3527;-6.1814,2.0125,5.7682;-7.8788,1.9716,6.3741;-7.0686,.4683,5.831;-6.3818,1.1931,7.7651;-6.2874,2.1672,8.2896;-7.1212,.6029,8.3449;-5.0347,.4535,7.794;-5.0868,-.4388,7.1391;-4.8395,.0774,8.813;-3.8636,1.3389,7.3753;-3.897,2.0421,6.3618;-3.1997,1.6408,8.2263;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721182863657</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">0.003890883409 0.000718245739 0.039840839496 0.008512559208</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="132">-0.012982098 -0.001533847 0.000113110 0.000136983 0.000254876 0.000527680 0.000720139 0.001036723 0.001178716 0.002051351 0.002188231 0.002757842 0.003291512 0.004088758 0.004635975 0.005189015 0.005721511 0.006404205 0.008240468 0.008943223 0.010506333 0.012505009 0.014675581 0.016134460 0.018182096 0.020997928 0.023609528 0.026641365 0.027162482 0.031819833 0.033157032 0.033734921 0.034737788 0.037279947 0.043299246 0.045112695 0.046203656 0.047487871 0.048952099 0.050137257 0.051067579 0.051763272 0.052512371 0.053568842 0.055669723 0.056470971 0.057641067 0.058146601 0.063981772 0.065813157 0.069341822 0.071497970 0.073247966 0.075610125 0.076000955 0.077001256 0.078241434 0.080725096 0.084934694 0.089580353 0.092501125 0.098624812 0.099433261 0.099820549 0.109977572 0.112202950 0.113097080 0.114511150 0.127547327 0.131040625 0.136389302 0.138624950 0.139724160 0.141541592 0.147979063 0.152459593 0.159169668 0.164881326 0.169815029 0.173951910 0.180242710 0.183987268 0.194362168 0.208045296 0.213506975 0.216679041 0.226341008 0.239634687 0.252337112 0.259715270 0.295658216 0.318103895 0.354802409 0.387489429 0.412044625 0.453284632 0.507289528 0.516818508 0.584320734 0.603642278 0.625779810 0.645137022 0.675763001 0.739484076 0.742038967 0.752405538 0.759180036 0.773178047 0.775599486 0.781966348 0.785895907 0.786660163 0.793853359 0.802307336 0.803098675 0.819139980 0.837516742 0.841508566 0.850286822 0.852396338 0.855071884 0.867796463 0.894099296 0.900188480 0.903988580 0.910913454 0.913542103 0.914478025 0.918029625 0.975892072 1.371317198 1.527465033</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.37893225" y3="0.35982979" z3="1.69149465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55539823" y3="-0.34517888" z3="1.47401413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.99071119" y3="1.118184" z3="2.39366571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6413701" y3="0.87564716" z3="0.74969381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58104795" y3="-0.3736436" z3="2.28468139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.00236121" y3="-1.05455721" z3="1.51926888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37297316" y3="0.36376001" z3="2.51357852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26711856" y3="-1.17117033" z3="3.55232547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53425688" y3="-1.96825775" z3="3.31405411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.1724538" y3="-1.69575085" z3="3.90042978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75635246" y3="-0.32657738" z3="4.71458159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.33721529" y3="0.61795803" z3="4.7919578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70669083" y3="-0.01668709" z3="4.5612933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89714653" y3="-1.01002685" z3="6.08213226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23059974" y3="-1.02203694" z3="8.51336484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.18343384" y3="-1.56144484" z3="8.65515452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16118685" y3="-0.26515105" z3="9.32560311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09819586" y3="-2.04751492" z3="8.70852274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.21571876" y3="-2.83624836" z3="7.94134157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.22261518" y3="-2.53962392" z3="9.69449893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30430963" y3="-1.45031282" z3="8.60663566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.43404312" y3="-0.68068489" z3="9.39517211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38439151" y3="-0.91875478" z3="7.64179048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44802106" y3="-2.46519749" z3="8.70236184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40666959" y3="-1.94639566" z3="8.50972705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.33476822" y3="-3.21083449" z3="7.89225859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54282456" y3="-3.19226921" z3="10.04391739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.62780201" y3="-2.47076547" z3="10.87791383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65008968" y3="-3.81297478" z3="10.23336438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.42553561" y3="-3.85650156" z3="10.08119294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.65226427" y3="-2.00008536" z3="6.19152835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27579831" y3="-0.35262593" z3="7.16777512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.50356682" y3="0.39020171" z3="6.93362237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.90526688" y3="1.43072866" z3="6.33230954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.17070482" y3="2.02039347" z3="5.76684355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.88140845" y3="1.96077065" z3="6.33430233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.03987172" y3="0.46909895" z3="5.80333841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38487198" y3="1.19020296" z3="7.74951025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29587721" y3="2.15567425" z3="8.28098203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.12787158" y3="0.5958982" z3="8.31416553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.03662868" y3="0.45271736" z3="7.78859183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08167055" y3="-0.43796273" z3="7.132527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85056103" y3="0.07671841" z3="8.80990589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86281303" y3="1.33866254" z3="7.38090789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89213804" y3="2.04525628" z3="6.36862005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20533177" y3="1.63798892" z3="8.23696675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3789,.3598,1.6915;-1.5554,-.3452,1.474;-1.9907,1.1182,2.3937;-2.6414,.8756,.7497;-3.581,-.3736,2.2847;-4.0024,-1.0546,1.5193;-4.373,.3638,2.5136;-3.2671,-1.1712,3.5523;-2.5343,-1.9683,3.3141;-4.1725,-1.6958,3.9004;-2.7564,-.3266,4.7146;-3.3372,.618,4.792;-1.7067,-.0167,4.5613;-2.8971,-1.01,6.0821;-2.2306,-1.022,8.5134;-3.1834,-1.5614,8.6552;-2.1612,-.2652,9.3256;-1.0982,-2.0475,8.7085;-1.2157,-2.8362,7.9413;-1.2226,-2.5396,9.6945;.3043,-1.4503,8.6066;.434,-.6807,9.3952;.3844,-.9188,7.6418;1.448,-2.4652,8.7024;2.4067,-1.9464,8.5097;1.3348,-3.2108,7.8923;1.5428,-3.1923,10.0439;1.6278,-2.4708,10.8779;.6501,-3.813,10.2334;2.4255,-3.8565,10.0812;-3.6523,-2.0001,6.1915;-2.2758,-.3526,7.1678;-1.5036,.3902,6.9336;-6.9053,1.4307,6.3323;-6.1707,2.0204,5.7668;-7.8814,1.9608,6.3343;-7.0399,.4691,5.8033;-6.3849,1.1902,7.7495;-6.2959,2.1557,8.281;-7.1279,.5959,8.3142;-5.0366,.4527,7.7886;-5.0817,-.438,7.1325;-4.8506,.0767,8.8099;-3.8628,1.3387,7.3809;-3.8921,2.0453,6.3686;-3.2053,1.638,8.237;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721181663841</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">0.004609350026 0.000840450000 0.031903794786 0.008512764519</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="132">-0.013008670 -0.001697096 0.000111452 0.000129563 0.000259899 0.000537884 0.000715906 0.001036347 0.001184362 0.002051875 0.002188096 0.002762947 0.003320650 0.004081163 0.004717883 0.005315212 0.005726160 0.006558045 0.008261875 0.008970322 0.010506126 0.012514514 0.014758296 0.016233789 0.018181922 0.021029773 0.023609186 0.026656808 0.027195223 0.031820916 0.033158260 0.033735088 0.034743295 0.037280324 0.043460324 0.045114922 0.046215020 0.047534045 0.048953334 0.050212170 0.051239062 0.051774182 0.052515028 0.053581720 0.055739816 0.057036985 0.057875710 0.058147370 0.063983578 0.065838563 0.069351522 0.071514381 0.073261194 0.075610865 0.076067116 0.077002097 0.078337302 0.080725570 0.085362517 0.089615001 0.092543478 0.098626588 0.099647527 0.099826305 0.109978063 0.112202714 0.113097117 0.114531003 0.127549332 0.131067762 0.136444416 0.138734753 0.139729895 0.141817875 0.148011505 0.152477527 0.159172275 0.164886846 0.169815114 0.173956820 0.180457518 0.184084851 0.194366914 0.208133494 0.213509401 0.216679557 0.226392363 0.239659823 0.252395421 0.259739911 0.295698394 0.318166659 0.354808464 0.387494697 0.412044712 0.453285106 0.507364514 0.516947978 0.584322352 0.603647014 0.625793147 0.645369376 0.675767390 0.739485717 0.742052719 0.752405551 0.759194080 0.773180202 0.775600519 0.781966798 0.785903892 0.786780164 0.794207584 0.802307357 0.803113002 0.819140027 0.837886301 0.841524770 0.850407457 0.853994136 0.855198091 0.867819795 0.894132387 0.900200723 0.904377494 0.911124351 0.913546169 0.915971519 0.918082329 0.975894134 1.371689630 1.527596923</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38594419" y3="0.36051387" z3="1.69680349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56391738" y3="-0.34576031" z3="1.46978739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.99082213" y3="1.11438248" z3="2.39888358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65321371" y3="0.8815174" z3="0.75813628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58653334" y3="-0.37136673" z3="2.29654805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01378328" y3="-1.04986052" z3="1.53257072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37748657" y3="0.36729942" z3="2.53133312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2694259" y3="-1.17022861" z3="3.56275333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54061147" y3="-1.96912254" z3="3.32260409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17469936" y3="-1.69156906" z3="3.91352079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75318962" y3="-0.32628275" z3="4.72293783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.33287443" y3="0.61904981" z3="4.80131887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70386898" y3="-0.01700123" z3="4.56561649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89051975" y3="-1.00937844" z3="6.0912466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22622871" y3="-1.01737679" z3="8.52229491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.18059484" y3="-1.55343186" z3="8.66739972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15269676" y3="-0.25907784" z3="9.33276981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09651767" y3="-2.04583125" z3="8.71564315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22049639" y3="-2.83599045" z3="7.95103164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21761209" y3="-2.53473738" z3="9.70355512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3069942" y3="-1.45268424" z3="8.60450621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.44343385" y3="-0.6818267" z3="9.39084368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38266997" y3="-0.92317789" z3="7.6380665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44831244" y3="-2.47065474" z3="8.69519848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40732712" y3="-1.95518117" z3="8.4955283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.32770999" y3="-3.2174666" z3="7.8872404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54910422" y3="-3.19520747" z3="10.03769948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64239544" y3="-2.47226144" z3="10.86955992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65503816" y3="-3.81171588" z3="10.23425916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.42939451" y3="-3.86290953" z3="10.07069822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6464938" y3="-2.00058778" z3="6.20167811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27066346" y3="-0.35099414" z3="7.17534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.50314036" y3="0.39610327" z3="6.94181593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.90041033" y3="1.4309542" z3="6.31057639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.1602149" y3="2.02325033" z3="5.74639942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.86585096" y3="1.9625247" z3="6.32130661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.03767704" y3="0.4733109" z3="5.77744055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.39225826" y3="1.18187743" z3="7.72920928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3179184" y3="2.1515576" z3="8.26562174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1394399" y3="0.5810795" z3="8.28226174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04022693" y3="0.45158995" z3="7.78166111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.07569586" y3="-0.44105815" z3="7.12541566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.86122877" y3="0.07520086" z3="8.80417286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86639855" y3="1.34321727" z3="7.38677457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88556648" y3="2.05436063" z3="6.37993233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21212813" y3="1.63540809" z3="8.2479266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3859,.3605,1.6968;-1.5639,-.3458,1.4698;-1.9908,1.1144,2.3989;-2.6532,.8815,.7581;-3.5865,-.3714,2.2965;-4.0138,-1.0499,1.5326;-4.3775,.3673,2.5313;-3.2694,-1.1702,3.5628;-2.5406,-1.9691,3.3226;-4.1747,-1.6916,3.9135;-2.7532,-.3263,4.7229;-3.3329,.619,4.8013;-1.7039,-.017,4.5656;-2.8905,-1.0094,6.0912;-2.2262,-1.0174,8.5223;-3.1806,-1.5534,8.6674;-2.1527,-.2591,9.3328;-1.0965,-2.0458,8.7156;-1.2205,-2.836,7.951;-1.2176,-2.5347,9.7036;.307,-1.4527,8.6045;.4434,-.6818,9.3908;.3827,-.9232,7.6381;1.4483,-2.4707,8.6952;2.4073,-1.9552,8.4955;1.3277,-3.2175,7.8872;1.5491,-3.1952,10.0377;1.6424,-2.4723,10.8696;.655,-3.8117,10.2343;2.4294,-3.8629,10.0707;-3.6465,-2.0006,6.2017;-2.2707,-.351,7.1753;-1.5031,.3961,6.9418;-6.9004,1.431,6.3106;-6.1602,2.0233,5.7464;-7.8659,1.9625,6.3213;-7.0377,.4733,5.7774;-6.3923,1.1819,7.7292;-6.3179,2.1516,8.2656;-7.1394,.5811,8.2823;-5.0402,.4516,7.7817;-5.0757,-.4411,7.1254;-4.8612,.0752,8.8042;-3.8664,1.3432,7.3868;-3.8856,2.0544,6.3799;-3.2121,1.6354,8.2479;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721173877123</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">0.004841160160 0.000959073034 0.043288369303 0.008512094900</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="132">-0.013140532 -0.002071531 0.000109517 0.000133930 0.000297799 0.000571043 0.000714631 0.001037390 0.001183558 0.002052094 0.002188113 0.002762207 0.003329641 0.004114489 0.004730082 0.005347776 0.005731730 0.006881612 0.008263920 0.009040206 0.010521879 0.012575760 0.014961136 0.016632440 0.018187123 0.021098243 0.023614407 0.026673455 0.027241681 0.031821052 0.033159772 0.033736071 0.034753095 0.037284059 0.043723060 0.045116156 0.046226467 0.047613330 0.048990072 0.050261762 0.051422723 0.051804733 0.052514747 0.053578553 0.055805968 0.057348358 0.058146775 0.058765861 0.063994360 0.065855140 0.069375168 0.071548989 0.073262325 0.075612930 0.076112660 0.077001818 0.078396679 0.080732804 0.085581328 0.089627870 0.092576080 0.098628599 0.099764743 0.099845863 0.109978115 0.112203665 0.113097544 0.114544618 0.127549332 0.131098468 0.136506390 0.138751587 0.139731469 0.141873070 0.148013061 0.152492147 0.159177350 0.164896173 0.169815802 0.173968377 0.180707160 0.184214928 0.194369159 0.208162672 0.213512089 0.216690021 0.226401707 0.239657529 0.252403687 0.259743758 0.295725685 0.318208063 0.354814618 0.387574955 0.412048946 0.453304631 0.507641024 0.517225609 0.584323814 0.603652544 0.625835682 0.645407815 0.675767464 0.739485799 0.742054921 0.752406286 0.759232176 0.773184838 0.775600546 0.781967235 0.785904870 0.786838191 0.795656511 0.802310687 0.803133501 0.819140542 0.838545788 0.841588186 0.850457006 0.854767026 0.856340547 0.867858596 0.894156379 0.900230669 0.904449722 0.911249320 0.913546586 0.917466848 0.918549021 0.975893403 1.372338485 1.527642853</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.39042797" y3="0.35948794" z3="1.7046572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.57387801" y3="-0.34994258" z3="1.47664477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.99091018" y3="1.11256793" z3="2.40598691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65769092" y3="0.88026324" z3="0.76708755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59138988" y3="-0.36870466" z3="2.30708549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02123943" y3="-1.0484552" z3="1.54476964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37951842" y3="0.37154887" z3="2.54290827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27029551" y3="-1.16806127" z3="3.57230071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53806856" y3="-1.96577706" z3="3.32899151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17415652" y3="-1.69413892" z3="3.92589373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75152021" y3="-0.32425563" z3="4.73180759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32950822" y3="0.6218888" z3="4.8119614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70187958" y3="-0.01691566" z3="4.57281981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88684798" y3="-1.00780559" z3="6.09994706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22445375" y3="-1.01107228" z3="8.53207045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17969381" y3="-1.54438473" z3="8.6815642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.14548796" y3="-0.25220708" z3="9.34141443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09676844" y3="-2.04283043" z3="8.72161683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2275691" y3="-2.83406473" z3="7.95918814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21381844" y3="-2.52948212" z3="9.71120741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30794182" y3="-1.45418152" z3="8.60117388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.45214005" y3="-0.68324898" z3="9.3859827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37855544" y3="-0.92557849" z3="7.63402968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44681825" y3="-2.4752544" z3="8.68465162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40579765" y3="-1.96266334" z3="8.477737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3182495" y3="-3.22235147" z3="7.87826924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55539131" y3="-3.19884487" z3="10.0267469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.65715578" y3="-2.47556653" z3="10.85721645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66111802" y3="-3.81254302" z3="10.2302952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.43378843" y3="-3.86893482" z3="10.05375912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.63537952" y3="-2.00355477" z3="6.21038719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27181984" y3="-0.3451084" z3="7.18491109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5073173" y3="0.40517079" z3="6.95162662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.89054156" y3="1.43072229" z3="6.29105898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.14745407" y3="2.02715604" z3="5.74232691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.86949862" y3="1.95798281" z3="6.27801824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.01100356" y3="0.47166477" z3="5.75237131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3975092" y3="1.18200255" z3="7.71761017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32287046" y3="2.14624038" z3="8.25669616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.14927587" y3="0.57981578" z3="8.26764019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04832114" y3="0.44952126" z3="7.77815644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.07961803" y3="-0.44153955" z3="7.12145211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.87773752" y3="0.07229633" z3="8.80201765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8699947" y3="1.34121918" z3="7.39182789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88448878" y3="2.05440211" z3="6.38396051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22297196" y3="1.63397327" z3="8.25804188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3904,.3595,1.7047;-1.5739,-.3499,1.4766;-1.9909,1.1126,2.406;-2.6577,.8803,.7671;-3.5914,-.3687,2.3071;-4.0212,-1.0485,1.5448;-4.3795,.3715,2.5429;-3.2703,-1.1681,3.5723;-2.5381,-1.9658,3.329;-4.1742,-1.6941,3.9259;-2.7515,-.3243,4.7318;-3.3295,.6219,4.812;-1.7019,-.0169,4.5728;-2.8868,-1.0078,6.0999;-2.2245,-1.0111,8.5321;-3.1797,-1.5444,8.6816;-2.1455,-.2522,9.3414;-1.0968,-2.0428,8.7216;-1.2276,-2.8341,7.9592;-1.2138,-2.5295,9.7112;.3079,-1.4542,8.6012;.4521,-.6832,9.386;.3786,-.9256,7.634;1.4468,-2.4753,8.6847;2.4058,-1.9627,8.4777;1.3182,-3.2224,7.8783;1.5554,-3.1988,10.0267;1.6572,-2.4756,10.8572;.6611,-3.8125,10.2303;2.4338,-3.8689,10.0538;-3.6354,-2.0036,6.2104;-2.2718,-.3451,7.1849;-1.5073,.4052,6.9516;-6.8905,1.4307,6.2911;-6.1475,2.0272,5.7423;-7.8695,1.958,6.278;-7.011,.4717,5.7524;-6.3975,1.182,7.7176;-6.3229,2.1462,8.2567;-7.1493,.5798,8.2676;-5.0483,.4495,7.7782;-5.0796,-.4415,7.1215;-4.8777,.0723,8.802;-3.87,1.3412,7.3918;-3.8845,2.0544,6.384;-3.223,1.634,8.258;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721171235612</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">0.004939875919 0.000927395472 0.034259203528 0.008513184762</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="132">-0.013289147 -0.001751867 0.000109836 0.000127399 0.000296071 0.000587075 0.000732879 0.001052053 0.001265273 0.002057830 0.002195163 0.002761937 0.003329690 0.004167946 0.004750335 0.005343995 0.005737206 0.006990049 0.008269548 0.009108793 0.010586276 0.012647621 0.015026082 0.017106263 0.018203669 0.021178464 0.023625589 0.026689537 0.027318749 0.031823188 0.033181409 0.033739283 0.034769015 0.037303355 0.043985536 0.045116097 0.046235286 0.047687724 0.049098512 0.050280294 0.051497849 0.051814827 0.052514578 0.053578820 0.055862421 0.057459281 0.058148173 0.059949727 0.063991982 0.065851319 0.069391254 0.071574544 0.073274672 0.075630376 0.076132634 0.077002281 0.078409745 0.080748564 0.085632967 0.089634572 0.092610043 0.098628916 0.099798347 0.099894050 0.109978529 0.112204428 0.113098016 0.114580878 0.127559659 0.131110086 0.136559890 0.138753817 0.139753588 0.141872518 0.148012295 0.152493586 0.159187844 0.164893250 0.169815346 0.173968035 0.180801736 0.184311084 0.194373607 0.208169601 0.213513910 0.216760201 0.226402519 0.239670764 0.252564638 0.259814272 0.295731760 0.318221089 0.354834574 0.387956162 0.412066785 0.453405024 0.508039039 0.517465404 0.584325062 0.603669145 0.625934248 0.645410033 0.675781969 0.739488892 0.742083642 0.752407379 0.759280798 0.773186672 0.775600908 0.781972183 0.785945996 0.786842331 0.797683916 0.802321740 0.803165061 0.819141090 0.838951774 0.841731090 0.850494379 0.854838897 0.858293961 0.867901654 0.894163742 0.900242836 0.904649334 0.911336025 0.913552536 0.917828395 0.919971496 0.975894756 1.372765411 1.527647165</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.39236233" y3="0.35856335" z3="1.71262554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.57078908" y3="-0.34914176" z3="1.48832184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.9955904" y3="1.11769954" z3="2.41026935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66221735" y3="0.8748299" z3="0.77282966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59286222" y3="-0.37062482" z3="2.31616652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02321712" y3="-1.05148025" z3="1.5552973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.38094753" y3="0.37056714" z3="2.54971089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27478465" y3="-1.16574465" z3="3.58320346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55334671" y3="-1.96882754" z3="3.34364462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.1807893" y3="-1.67910579" z3="3.93707777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7508475" y3="-0.32210276" z3="4.73992906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32622387" y3="0.6254745" z3="4.81879457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70098015" y3="-0.01767819" z3="4.57840448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88422341" y3="-1.00374377" z3="6.10951136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22072017" y3="-1.00311889" z3="8.54102054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17753944" y3="-1.53259517" z3="8.69489475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.13628891" y3="-0.24310068" z3="9.34863894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09625473" y3="-2.03897323" z3="8.72812533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23444861" y3="-2.83190729" z3="7.96883727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.2100159" y3="-2.5221224" z3="9.71988022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3101973" y3="-1.4562029" z3="8.59793367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.4627318" y3="-0.68494244" z3="9.38092225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37647255" y3="-0.92896846" z3="7.62958856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44574935" y3="-2.48186982" z3="8.67471734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40530488" y3="-1.97331345" z3="8.45990125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.30839919" y3="-3.22973645" z3="7.87035322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56126517" y3="-3.20405125" z3="10.01726551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67193674" y3="-2.47978032" z3="10.84589061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66590559" y3="-3.81395025" z3="10.22845145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.43733725" y3="-3.87783256" z3="10.03886894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.63059563" y3="-2.00106407" z3="6.22134964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26977677" y3="-0.33887637" z3="7.19298594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.50627176" y3="0.41264744" z3="6.95844439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.88690095" y3="1.42776203" z3="6.27159478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.14153797" y3="2.03090093" z3="5.7290251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.85877082" y3="1.95004839" z3="6.26386516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.00334934" y3="0.47190892" z3="5.72883167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.40404535" y3="1.17423494" z3="7.69924744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34262691" y3="2.13752924" z3="8.24386884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.15827654" y3="0.56642436" z3="8.23338098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04998463" y3="0.44962893" z3="7.77358418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.07148016" y3="-0.44259916" z3="7.1169496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.88643865" y3="0.07244554" z3="8.79844873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87256358" y3="1.34570362" z3="7.39918107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88154116" y3="2.06335344" z3="6.39562442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23065903" y3="1.63418873" z3="8.27043005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3924,.3586,1.7126;-1.5708,-.3491,1.4883;-1.9956,1.1177,2.4103;-2.6622,.8748,.7728;-3.5929,-.3706,2.3162;-4.0232,-1.0515,1.5553;-4.3809,.3706,2.5497;-3.2748,-1.1657,3.5832;-2.5533,-1.9688,3.3436;-4.1808,-1.6791,3.9371;-2.7508,-.3221,4.7399;-3.3262,.6255,4.8188;-1.701,-.0177,4.5784;-2.8842,-1.0037,6.1095;-2.2207,-1.0031,8.541;-3.1775,-1.5326,8.6949;-2.1363,-.2431,9.3486;-1.0963,-2.039,8.7281;-1.2344,-2.8319,7.9688;-1.21,-2.5221,9.7199;.3102,-1.4562,8.5979;.4627,-.6849,9.3809;.3765,-.929,7.6296;1.4457,-2.4819,8.6747;2.4053,-1.9733,8.4599;1.3084,-3.2297,7.8704;1.5613,-3.2041,10.0173;1.6719,-2.4798,10.8459;.6659,-3.814,10.2285;2.4373,-3.8778,10.0389;-3.6306,-2.0011,6.2213;-2.2698,-.3389,7.193;-1.5063,.4126,6.9584;-6.8869,1.4278,6.2716;-6.1415,2.0309,5.729;-7.8588,1.95,6.2639;-7.0033,.4719,5.7288;-6.404,1.1742,7.6992;-6.3426,2.1375,8.2439;-7.1583,.5664,8.2334;-5.05,.4496,7.7736;-5.0715,-.4426,7.1169;-4.8864,.0724,8.7984;-3.8726,1.3457,7.3992;-3.8815,2.0634,6.3956;-3.2307,1.6342,8.2704;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721171700871</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">0.003680521341 0.000784958392 0.028017474344 0.008513442189</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="132">-0.013350930 -0.001691157 0.000105343 0.000129228 0.000297340 0.000589469 0.000733266 0.001070062 0.001507759 0.002080387 0.002225211 0.002760955 0.003329559 0.004224989 0.004907661 0.005342477 0.005760660 0.006998471 0.008284627 0.009245888 0.010692855 0.012733185 0.015025481 0.017547450 0.018204092 0.021207308 0.023642809 0.026694899 0.027414575 0.031824623 0.033221704 0.033745046 0.034820589 0.037327374 0.044123223 0.045123802 0.046237286 0.047712852 0.049214825 0.050289714 0.051541788 0.051831221 0.052516901 0.053601031 0.055907759 0.057538135 0.058148348 0.060413186 0.063994328 0.065854128 0.069395950 0.071572221 0.073274663 0.075666074 0.076138133 0.077000929 0.078413549 0.080820617 0.085631285 0.089637078 0.092628326 0.098667737 0.099803127 0.099940266 0.109979011 0.112209748 0.113101541 0.114610194 0.127632890 0.131109275 0.136577642 0.138894551 0.139784460 0.141913614 0.148011857 0.152563156 0.159326159 0.164917225 0.169826512 0.173982359 0.180796812 0.184414932 0.194387748 0.208167572 0.213520006 0.217038568 0.226450797 0.239674514 0.252591127 0.259817115 0.295747769 0.318220942 0.354986941 0.388359221 0.412186287 0.453731189 0.508553470 0.517596507 0.584333937 0.603754777 0.626306674 0.645464947 0.675857378 0.739493352 0.742084406 0.752410664 0.759359527 0.773189650 0.775605125 0.781976895 0.786162931 0.786980499 0.799048551 0.802349888 0.803215180 0.819141186 0.839012986 0.842121178 0.850501273 0.854877360 0.859293151 0.867936381 0.894168114 0.900348774 0.904696570 0.911374000 0.913600097 0.917863310 0.920837068 0.975900218 1.372767311 1.527689007</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.39251984" y3="0.35284034" z3="1.71842303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58016339" y3="-0.3611213" z3="1.49242645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.98803783" y3="1.10523993" z3="2.4154314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65847338" y3="0.87001652" z3="0.77833959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59451215" y3="-0.36635991" z3="2.32719535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02961054" y3="-1.0442862" z3="1.56766405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37851713" y3="0.37772084" z3="2.56430191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27195734" y3="-1.16512523" z3="3.5933227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5373826" y3="-1.9634852" z3="3.34857466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17534894" y3="-1.69455963" z3="3.95133647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74940642" y3="-0.31871422" z3="4.74929022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32623399" y3="0.62833464" z3="4.82879631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70006344" y3="-0.01227348" z3="4.58568006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87953707" y3="-1.00001875" z3="6.1191642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21865543" y3="-0.99408349" z3="8.55108619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17663369" y3="-1.52007503" z3="8.70994314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12799297" y3="-0.23331702" z3="9.35722408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09720562" y3="-2.03383616" z3="8.73343818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24375465" y3="-2.82734307" z3="7.97630263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20628463" y3="-2.51471924" z3="9.72671227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31033622" y3="-1.45653249" z3="8.59272862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.47170076" y3="-0.68550921" z3="9.37421222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37129161" y3="-0.93005391" z3="7.6237115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44222393" y3="-2.48659535" z3="8.66142794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40224664" y3="-1.98197594" z3="8.43981179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.29603358" y3="-3.2337228" z3="7.85805653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56423411" y3="-3.20923727" z3="10.00304989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68352785" y3="-2.485516" z3="10.83083519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66787961" y3="-3.81541589" z3="10.22033196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.43772231" y3="-3.88648134" z3="10.01862103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62286476" y3="-2.00044243" z3="6.2320119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26963853" y3="-0.33119969" z3="7.20242634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.51053225" y3="0.42407318" z3="6.9684459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.8812527" y3="1.42585724" z3="6.25699393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.13449345" y3="2.03385319" z3="5.72283658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.8613516" y3="1.94349558" z3="6.23584768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.98674549" y3="0.47097693" z3="5.70951261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.41046407" y3="1.17022291" z3="7.68835304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.35590046" y3="2.13504882" z3="8.23394199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1675665" y3="0.55876396" z3="8.21860677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05664143" y3="0.4485204" z3="7.77052996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.07237316" y3="-0.44355261" z3="7.11392387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.89917217" y3="0.07124306" z3="8.79673138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87773917" y3="1.34735384" z3="7.40511963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88057335" y3="2.0679288" z3="6.40394754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24156531" y3="1.63451891" z3="8.28121955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3925,.3528,1.7184;-1.5802,-.3611,1.4924;-1.988,1.1052,2.4154;-2.6585,.87,.7783;-3.5945,-.3664,2.3272;-4.0296,-1.0443,1.5677;-4.3785,.3777,2.5643;-3.272,-1.1651,3.5933;-2.5374,-1.9635,3.3486;-4.1753,-1.6946,3.9513;-2.7494,-.3187,4.7493;-3.3262,.6283,4.8288;-1.7001,-.0123,4.5857;-2.8795,-1,6.1192;-2.2187,-.9941,8.5511;-3.1766,-1.5201,8.7099;-2.128,-.2333,9.3572;-1.0972,-2.0338,8.7334;-1.2438,-2.8273,7.9763;-1.2063,-2.5147,9.7267;.3103,-1.4565,8.5927;.4717,-.6855,9.3742;.3713,-.9301,7.6237;1.4422,-2.4866,8.6614;2.4022,-1.982,8.4398;1.296,-3.2337,7.8581;1.5642,-3.2092,10.003;1.6835,-2.4855,10.8308;.6679,-3.8154,10.2203;2.4377,-3.8865,10.0186;-3.6229,-2.0004,6.232;-2.2696,-.3312,7.2024;-1.5105,.4241,6.9684;-6.8813,1.4259,6.257;-6.1345,2.0339,5.7228;-7.8614,1.9435,6.2358;-6.9867,.471,5.7095;-6.4105,1.1702,7.6884;-6.3559,2.135,8.2339;-7.1676,.5588,8.2186;-5.0566,.4485,7.7705;-5.0724,-.4436,7.1139;-4.8992,.0712,8.7967;-3.8777,1.3474,7.4051;-3.8806,2.0679,6.4039;-3.2416,1.6345,8.2812;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721157488982</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">0.003389386288 0.000853712006 0.024152360946 0.008514854204</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="132">-0.013359822 -0.002249981 0.000100624 0.000127189 0.000331726 0.000601003 0.000733352 0.001073053 0.001592884 0.002090279 0.002225607 0.002761078 0.003330035 0.004230755 0.005274376 0.005357130 0.005835997 0.007107059 0.008285416 0.009590466 0.010785340 0.012980130 0.015119332 0.017780311 0.018264881 0.021203249 0.023682345 0.026694430 0.027517449 0.031826955 0.033291802 0.033750792 0.034997541 0.037357866 0.044142064 0.045262267 0.046237933 0.047712700 0.049275544 0.050288567 0.051545874 0.052010567 0.052517773 0.053623471 0.055913666 0.057626426 0.058149508 0.060444667 0.064008910 0.065873166 0.069398412 0.071586472 0.073280368 0.075729673 0.076137639 0.077000178 0.078412731 0.080921243 0.085632556 0.089649469 0.092656393 0.098742718 0.099806823 0.099967163 0.109979084 0.112226889 0.113113840 0.114623124 0.127807810 0.131110798 0.136589089 0.138974644 0.139826510 0.141961991 0.148011207 0.152691513 0.159637452 0.165076984 0.169884985 0.174058244 0.180918329 0.184469652 0.194420134 0.208172839 0.213529147 0.217300437 0.226590047 0.239761304 0.252621487 0.259835012 0.295766863 0.318226684 0.355457503 0.388950627 0.412507590 0.454490723 0.508959060 0.517597094 0.584361848 0.604023927 0.627252553 0.645547802 0.676043142 0.739511962 0.742084957 0.752413527 0.759499880 0.773189498 0.775612258 0.781998917 0.786277831 0.787471973 0.799488585 0.802360995 0.803278044 0.819146852 0.839051460 0.843015029 0.850501076 0.854889854 0.859366215 0.867958763 0.894193511 0.900510430 0.904910683 0.911394381 0.913650239 0.917870527 0.920882027 0.975901395 1.372926691 1.527797603</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38888213" y3="0.35183739" z3="1.72377755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56952851" y3="-0.35863546" z3="1.49278068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.98720929" y3="1.10871481" z3="2.42057761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6615256" y3="0.87176046" z3="0.78517319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58913901" y3="-0.3745984" z3="2.33448123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02354444" y3="-1.05749038" z3="1.57738113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37649884" y3="0.36868664" z3="2.56865341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26967423" y3="-1.16550946" z3="3.60393391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55063368" y3="-1.9702565" z3="3.36896908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17602795" y3="-1.67454497" z3="3.95789832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74713238" y3="-0.31658294" z3="4.75788533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.326326" y3="0.6294735" z3="4.83547855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6982295" y3="-0.00800676" z3="4.59461369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87653281" y3="-0.99548765" z3="6.1290491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21548764" y3="-0.98395424" z3="8.5609619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17454835" y3="-1.50626799" z3="8.72534077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11797039" y3="-0.22240068" z3="9.36544809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09731351" y3="-2.02825802" z3="8.73906589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25210056" y3="-2.8225743" z3="7.9844611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20256898" y3="-2.50664632" z3="9.73404547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31202383" y3="-1.45764798" z3="8.58841353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.48291221" y3="-0.68738375" z3="9.36864369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36831959" y3="-0.93157188" z3="7.6189228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.43946602" y3="-2.49308705" z3="8.64862361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.40031381" y3="-1.99287322" z3="8.42069555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2840475" y3="-3.23891528" z3="7.84578327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5675548" y3="-3.2173391" z3="9.98865446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69570607" y3="-2.49491381" z3="10.81623795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67020428" y3="-3.81992744" z3="10.21140244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.43821571" y3="-3.89819382" z3="9.99756184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6131411" y3="-1.99943506" z3="6.2430262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27017726" y3="-0.32231555" z3="7.21173995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.51327103" y3="0.4352859" z3="6.97662275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.87835342" y3="1.42103887" z3="6.2413355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.13028404" y3="2.03385684" z3="5.71606827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.86043872" y3="1.9322672" z3="6.21169532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97001936" y3="0.46455642" z3="5.69210136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.418725" y3="1.16878697" z3="7.67811272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.36945175" y3="2.12953851" z3="8.22505831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17754552" y3="0.55545313" z3="8.20261951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06326844" y3="0.44991865" z3="7.77162443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.07222437" y3="-0.44382118" z3="7.11701994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91230329" y3="0.0752446" z3="8.79983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88429541" y3="1.35107663" z3="7.4103845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88643946" y3="2.07090632" z3="6.4072899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25192067" y3="1.64069257" z3="8.28844445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3889,.3518,1.7238;-1.5695,-.3586,1.4928;-1.9872,1.1087,2.4206;-2.6615,.8718,.7852;-3.5891,-.3746,2.3345;-4.0235,-1.0575,1.5774;-4.3765,.3687,2.5687;-3.2697,-1.1655,3.6039;-2.5506,-1.9703,3.369;-4.176,-1.6745,3.9579;-2.7471,-.3166,4.7579;-3.3263,.6295,4.8355;-1.6982,-.008,4.5946;-2.8765,-.9955,6.129;-2.2155,-.984,8.561;-3.1745,-1.5063,8.7253;-2.118,-.2224,9.3654;-1.0973,-2.0283,8.7391;-1.2521,-2.8226,7.9845;-1.2026,-2.5066,9.734;.312,-1.4576,8.5884;.4829,-.6874,9.3686;.3683,-.9316,7.6189;1.4395,-2.4931,8.6486;2.4003,-1.9929,8.4207;1.284,-3.2389,7.8458;1.5676,-3.2173,9.9887;1.6957,-2.4949,10.8162;.6702,-3.8199,10.2114;2.4382,-3.8982,9.9976;-3.6131,-1.9994,6.243;-2.2702,-.3223,7.2117;-1.5133,.4353,6.9766;-6.8784,1.421,6.2413;-6.1303,2.0339,5.7161;-7.8604,1.9323,6.2117;-6.97,.4646,5.6921;-6.4187,1.1688,7.6781;-6.3695,2.1295,8.2251;-7.1775,.5555,8.2026;-5.0633,.4499,7.7716;-5.0722,-.4438,7.117;-4.9123,.0752,8.7998;-3.8843,1.3511,7.4104;-3.8864,2.0709,6.4073;-3.2519,1.6407,8.2884;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721145725135</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">0.004897136762 0.000985684458 0.027053312837 0.008512895258</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="132">-0.013360195 -0.002568760 0.000100626 0.000125591 0.000324180 0.000604132 0.000776243 0.001075102 0.001610389 0.002097259 0.002268457 0.002760189 0.003337804 0.004232331 0.005333703 0.005398218 0.005876761 0.007259066 0.008286324 0.009808643 0.010863187 0.013249703 0.015503532 0.017882350 0.018641268 0.021241432 0.023786483 0.026718054 0.027620069 0.031826661 0.033367344 0.033752226 0.035374729 0.037376486 0.044141830 0.045680657 0.046238080 0.047723511 0.049267574 0.050288454 0.051547091 0.052287682 0.052525811 0.053645327 0.055914141 0.057685624 0.058150528 0.060555538 0.064002551 0.065878296 0.069417682 0.071610337 0.073299551 0.075796316 0.076138099 0.076999348 0.078412538 0.081054942 0.085634479 0.089650107 0.092666602 0.098771483 0.099808799 0.099976381 0.109979671 0.112238461 0.113124941 0.114622751 0.128015214 0.131115163 0.136650981 0.138986547 0.139907691 0.142045261 0.148020343 0.152772532 0.159936028 0.165162519 0.169967427 0.174087564 0.181151741 0.184484767 0.194436734 0.208209505 0.213560864 0.217406135 0.226712393 0.239780725 0.252704576 0.259844569 0.295838969 0.318231851 0.356324645 0.389170473 0.413182788 0.455630610 0.509215567 0.517699409 0.584397324 0.604411632 0.629077998 0.645667044 0.676418546 0.739530522 0.742085569 0.752420858 0.759705610 0.773189704 0.775619221 0.782003854 0.786282085 0.787987665 0.799502620 0.802363153 0.803319363 0.819157800 0.839253645 0.844846591 0.850501728 0.855090909 0.859367740 0.867985073 0.894202613 0.900562243 0.904912232 0.911402786 0.913650495 0.917874464 0.920954129 0.975902860 1.373375864 1.527912893</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38591537" y3="0.3458595" z3="1.73365933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.57171861" y3="-0.36780661" z3="1.51983399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.98611756" y3="1.10847157" z3="2.42494152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.64945594" y3="0.8519694" z3="0.78881496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58926676" y3="-0.37134143" z3="2.34061873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01916902" y3="-1.05843454" z3="1.58475601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37433883" y3="0.37344277" z3="2.56657335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27202621" y3="-1.15919074" z3="3.61358231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54173541" y3="-1.96219363" z3="3.37644417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17759468" y3="-1.68214436" z3="3.97331518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74730239" y3="-0.30958521" z3="4.76541119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32335392" y3="0.63702883" z3="4.84304326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69875445" y3="-0.00468105" z3="4.59860875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87296997" y3="-0.98803158" z3="6.13734338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21223953" y3="-0.9724588" z3="8.56948686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17286756" y3="-1.49043469" z3="8.73946074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10783269" y3="-0.21029712" z3="9.37240937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09806498" y3="-2.02177137" z3="8.743052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26135726" y3="-2.81615332" z3="7.99038598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19994492" y3="-2.4982741" z3="9.73925352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31307173" y3="-1.45814492" z3="8.58330126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.4931732" y3="-0.68927911" z3="9.36281886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36540375" y3="-0.93173484" z3="7.61374104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.43562424" y3="-2.49946815" z3="8.63515467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39756269" y3="-2.0039402" z3="8.40154355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.27120795" y3="-3.24362304" z3="7.83250758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56849034" y3="-3.22597694" z3="9.97362952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7055556" y3="-2.50506213" z3="10.80121477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6693241" y3="-3.82417351" z3="10.20144435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.43570604" y3="-3.91153354" z3="9.97629376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60711589" y3="-1.99460753" z3="6.25221447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26920992" y3="-0.31175354" z3="7.21971231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.51475328" y3="0.448129" z3="6.98432011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.87674843" y3="1.41159851" z3="6.22870535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.12921792" y3="2.02847551" z3="5.70561202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.85896544" y3="1.91773991" z3="6.19622023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.96440696" y3="0.45629" z3="5.68067381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.42444484" y3="1.16234091" z3="7.66725412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38676543" y3="2.12907602" z3="8.21196526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18451042" y3="0.54656519" z3="8.18497821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06576837" y3="0.45118672" z3="7.7721217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.06826694" y3="-0.44512645" z3="7.12080476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91917503" y3="0.08080323" z3="8.80268022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88846532" y3="1.35579332" z3="7.41586941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88789815" y3="2.07713849" z3="6.41534905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26135005" y3="1.64576978" z3="8.29676327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3859,.3459,1.7337;-1.5717,-.3678,1.5198;-1.9861,1.1085,2.4249;-2.6495,.852,.7888;-3.5893,-.3713,2.3406;-4.0192,-1.0584,1.5848;-4.3743,.3734,2.5666;-3.272,-1.1592,3.6136;-2.5417,-1.9622,3.3764;-4.1776,-1.6821,3.9733;-2.7473,-.3096,4.7654;-3.3234,.637,4.843;-1.6988,-.0047,4.5986;-2.873,-.988,6.1373;-2.2122,-.9725,8.5695;-3.1729,-1.4904,8.7395;-2.1078,-.2103,9.3724;-1.0981,-2.0218,8.7431;-1.2614,-2.8162,7.9904;-1.1999,-2.4983,9.7393;.3131,-1.4581,8.5833;.4932,-.6893,9.3628;.3654,-.9317,7.6137;1.4356,-2.4995,8.6352;2.3976,-2.0039,8.4015;1.2712,-3.2436,7.8325;1.5685,-3.226,9.9736;1.7056,-2.5051,10.8012;.6693,-3.8242,10.2014;2.4357,-3.9115,9.9763;-3.6071,-1.9946,6.2522;-2.2692,-.3118,7.2197;-1.5148,.4481,6.9843;-6.8767,1.4116,6.2287;-6.1292,2.0285,5.7056;-7.859,1.9177,6.1962;-6.9644,.4563,5.6807;-6.4244,1.1623,7.6673;-6.3868,2.1291,8.212;-7.1845,.5466,8.185;-5.0658,.4512,7.7721;-5.0683,-.4451,7.1208;-4.9192,.0808,8.8027;-3.8885,1.3558,7.4159;-3.8879,2.0771,6.4153;-3.2614,1.6458,8.2968;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721154363418</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">0.004400420629 0.000907347229 0.023874284808 0.008515149669</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="132">-0.013373482 -0.001879900 0.000097220 0.000126196 0.000328183 0.000606630 0.000804694 0.001074781 0.001656297 0.002100926 0.002338787 0.002758936 0.003343478 0.004232432 0.005333132 0.005395646 0.005874193 0.007280247 0.008288708 0.009832166 0.010861052 0.013363749 0.015900266 0.017887107 0.019001918 0.021288505 0.023933709 0.026750038 0.027685246 0.031827178 0.033409252 0.033751979 0.035659800 0.037380213 0.044153751 0.046128964 0.046247319 0.047760151 0.049276455 0.050290288 0.051545969 0.052427268 0.052528155 0.053639245 0.055915279 0.057695793 0.058153529 0.060945714 0.063998716 0.065903224 0.069517417 0.071615900 0.073303493 0.075899432 0.076149549 0.076998510 0.078414390 0.081162198 0.085633658 0.089649815 0.092678396 0.098769231 0.099812081 0.099978601 0.109979824 0.112237439 0.113124781 0.114647657 0.128164039 0.131165439 0.136828739 0.139048272 0.140031453 0.142065209 0.148055473 0.152769205 0.159940405 0.165373999 0.170019562 0.174116002 0.181297788 0.184492214 0.194438823 0.208207386 0.213562087 0.217401374 0.226715587 0.239803658 0.252736481 0.259871132 0.295879265 0.318231870 0.356986906 0.389292616 0.413773542 0.456646478 0.509287475 0.518012852 0.584405904 0.604661981 0.630611069 0.645703405 0.676778021 0.739565720 0.742129577 0.752425651 0.759950248 0.773190166 0.775620329 0.782017815 0.786290399 0.788268934 0.799796681 0.802368726 0.803350473 0.819174948 0.839469172 0.846818470 0.850501413 0.855975218 0.859494170 0.868026656 0.894202593 0.900648011 0.904995539 0.911431543 0.913738867 0.917877009 0.921116351 0.975910823 1.373647934 1.527916001</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.37936389" y3="0.34286058" z3="1.7384755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55590662" y3="-0.36769353" z3="1.52314841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.98364285" y3="1.1079567" z3="2.42830326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.64659531" y3="0.84904788" z3="0.79108141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58140729" y3="-0.37853204" z3="2.34948792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01222281" y3="-1.06327349" z3="1.59406168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37051388" y3="0.3653908" z3="2.57715978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26519267" y3="-1.16405541" z3="3.62420676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53990362" y3="-1.96830799" z3="3.39349418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17171371" y3="-1.67720629" z3="3.97992855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74535061" y3="-0.30702361" z3="4.77374454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32762343" y3="0.63792518" z3="4.84800912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6975594" y3="0.00473241" z3="4.60705638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86897789" y3="-0.98146923" z3="6.14738783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20962489" y3="-0.95837012" z3="8.57857983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17162445" y3="-1.47177134" z3="8.75449925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09696308" y3="-0.19580223" z3="9.37989702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10001096" y3="-2.01359394" z3="8.74643218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2724761" y3="-2.80740922" z3="7.99518388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19855715" y3="-2.48900919" z3="9.74347283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31322022" y3="-1.45789596" z3="8.57789921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50323205" y3="-0.69119054" z3="9.35724505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36184424" y3="-0.93050713" z3="7.60870427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.42993539" y3="-2.50588586" z3="8.62054842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.39335938" y3="-2.01556517" z3="8.38209499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.25610443" y3="-3.24723294" z3="7.81732327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56663835" y3="-3.23616288" z3="9.95651919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71305133" y3="-2.51800122" z3="10.78486762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6652674" y3="-3.829428" z3="10.18835568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.42971143" y3="-3.92690649" z3="9.95241948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5964396" y3="-1.99226709" z3="6.26519265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27030833" y3="-0.29875256" z3="7.22826635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.51855116" y3="0.4633748" z3="6.99172414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.87700229" y3="1.40279368" z3="6.21955275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.12978986" y3="2.02146661" z3="5.69925815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.86548293" y3="1.90233439" z3="6.1756478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.95272996" y3="0.4432716" z3="5.67400878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.43082907" y3="1.16072595" z3="7.6609406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.39452389" y3="2.12527528" z3="8.20248468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19027152" y3="0.5432333" z3="8.18073558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0714464" y3="0.45405435" z3="7.77264513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.06772515" y3="-0.4442843" z3="7.12448641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92835261" y3="0.08726586" z3="8.80424264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89446864" y3="1.3608792" z3="7.41938792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89370968" y3="2.08176505" z3="6.41744428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26947133" y3="1.65370039" z3="8.3022829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3794,.3429,1.7385;-1.5559,-.3677,1.5231;-1.9836,1.108,2.4283;-2.6466,.849,.7911;-3.5814,-.3785,2.3495;-4.0122,-1.0633,1.5941;-4.3705,.3654,2.5772;-3.2652,-1.1641,3.6242;-2.5399,-1.9683,3.3935;-4.1717,-1.6772,3.9799;-2.7454,-.307,4.7737;-3.3276,.6379,4.848;-1.6976,.0047,4.6071;-2.869,-.9815,6.1474;-2.2096,-.9584,8.5786;-3.1716,-1.4718,8.7545;-2.097,-.1958,9.3799;-1.1,-2.0136,8.7464;-1.2725,-2.8074,7.9952;-1.1986,-2.489,9.7435;.3132,-1.4579,8.5779;.5032,-.6912,9.3572;.3618,-.9305,7.6087;1.4299,-2.5059,8.6205;2.3934,-2.0156,8.3821;1.2561,-3.2472,7.8173;1.5666,-3.2362,9.9565;1.7131,-2.518,10.7849;.6653,-3.8294,10.1884;2.4297,-3.9269,9.9524;-3.5964,-1.9923,6.2652;-2.2703,-.2988,7.2283;-1.5186,.4634,6.9917;-6.877,1.4028,6.2196;-6.1298,2.0215,5.6993;-7.8655,1.9023,6.1756;-6.9527,.4433,5.674;-6.4308,1.1607,7.6609;-6.3945,2.1253,8.2025;-7.1903,.5432,8.1807;-5.0714,.4541,7.7726;-5.0677,-.4443,7.1245;-4.9284,.0873,8.8042;-3.8945,1.3609,7.4194;-3.8937,2.0818,6.4174;-3.2695,1.6537,8.3023;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721171883230</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">0.002829248284 0.000634652410 0.022232705654 0.008513668025</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="132">-0.013397594 -0.001220154 0.000095712 0.000126663 0.000343232 0.000637807 0.000875134 0.001077166 0.001662767 0.002107509 0.002344441 0.002774970 0.003363084 0.004244004 0.005340356 0.005411625 0.005880152 0.007280986 0.008304227 0.009834785 0.010864227 0.013372957 0.016073213 0.017894634 0.019180679 0.021301125 0.024039951 0.026772464 0.027724434 0.031829329 0.033413915 0.033751790 0.035748479 0.037380457 0.044168014 0.046193147 0.046304700 0.047796512 0.049293334 0.050291390 0.051548415 0.052445551 0.052533117 0.053643171 0.055914815 0.057696129 0.058154026 0.061382218 0.063994936 0.065920874 0.069727685 0.071616101 0.073305481 0.075968167 0.076225916 0.076998565 0.078420431 0.081328089 0.085641483 0.089667495 0.092676400 0.098778312 0.099811993 0.099978158 0.109980331 0.112237306 0.113124923 0.114694606 0.128214787 0.131225408 0.136985391 0.139183143 0.140133868 0.142068672 0.148094648 0.152793931 0.159952646 0.165505507 0.170051679 0.174114008 0.181346182 0.184509933 0.194440753 0.208219217 0.213568629 0.217437983 0.226728184 0.239802878 0.252771456 0.259896397 0.295908606 0.318237569 0.357235403 0.389293730 0.414106120 0.457086532 0.509308105 0.518359730 0.584411458 0.604685418 0.631223426 0.645747511 0.676993788 0.739578964 0.742179929 0.752439272 0.760210465 0.773193810 0.775622995 0.782018377 0.786290375 0.788408708 0.800463649 0.802385179 0.803402476 0.819179986 0.839544505 0.847870827 0.850521987 0.856438951 0.859635018 0.868052206 0.894204899 0.900733203 0.905009086 0.911473671 0.914127929 0.917893427 0.921165997 0.975911955 1.373689711 1.527922295</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.36943459" y3="0.33713116" z3="1.74379126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55109667" y3="-0.37513896" z3="1.53630313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97804709" y3="1.10418387" z3="2.43416748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62919281" y3="0.83929008" z3="0.79424873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57385549" y3="-0.3813215" z3="2.34944862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.99788906" y3="-1.07499114" z3="1.59560791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.36298288" y3="0.36237009" z3="2.56647994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26194959" y3="-1.15917425" z3="3.62938707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53294817" y3="-1.96315" z3="3.40445262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.16871152" y3="-1.67699742" z3="3.98489186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74663881" y3="-0.29970465" z3="4.77841222">
                           <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="a13" x3="-1.70019175" y3="0.01414609" z3="4.61236309">
                           <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="H" id="a17" x3="-2.0886424" y3="-0.18429562" z3="9.38377657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10180164" y3="-2.00681572" z3="8.74724672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19851985" y3="-2.48244362" z3="9.74428131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31289645" y3="-1.45695628" z3="8.57367693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.51018048" y3="-0.69340528" z3="9.35417513">
                           <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="a24" x3="1.42469246" y3="-2.51023022" z3="8.60804248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.38941854" y3="-2.02352391" z3="8.36817293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24429867" y3="-3.24728065" z3="7.8025228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56291223" y3="-3.24681642" z3="9.94019215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.42301457" y3="-3.940823" z3="9.93025097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5937476" y3="-1.98541988" z3="6.27148712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27085467" y3="-0.28836362" z3="7.23328481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52041465" y3="0.4746701" z3="6.99555345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.87925364" y3="1.38605159" z3="6.21258933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.13398649" y3="2.00377032" z3="5.68905791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.8665202" y3="1.88245639" z3="6.16488122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.95035571" y3="0.4210389" z3="5.6761699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4355542" y3="1.16032377" z3="7.66024034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.41071256" y3="2.13463068" z3="8.19307644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19416276" y3="0.54508689" z3="8.18035254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07190687" y3="0.45890111" z3="7.78466332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.06422684" y3="-0.44590256" z3="7.1445198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93043655" y3="0.10297882" z3="8.82220087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89783346" y3="1.367226" z3="7.42439221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90118479" y3="2.08523878" z3="6.42093059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27407937" y3="1.66487889" z3="8.30469047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3694,.3371,1.7438;-1.5511,-.3751,1.5363;-1.978,1.1042,2.4342;-2.6292,.8393,.7942;-3.5739,-.3813,2.3494;-3.9979,-1.075,1.5956;-4.363,.3624,2.5665;-3.2619,-1.1592,3.6294;-2.5329,-1.9631,3.4045;-4.1687,-1.677,3.9849;-2.7466,-.2997,4.7784;-3.3313,.6426,4.8514;-1.7002,.0141,4.6124;-2.8685,-.9731,6.1527;-2.2076,-.9472,8.5839;-3.1709,-1.4565,8.7646;-2.0886,-.1843,9.3838;-1.1018,-2.0068,8.7472;-1.2806,-2.7992,7.9962;-1.1985,-2.4824,9.7443;.3129,-1.457,8.5737;.5102,-.6934,9.3542;.3594,-.9271,7.6058;1.4247,-2.5102,8.608;2.3894,-2.0235,8.3682;1.2443,-3.2473,7.8025;1.5629,-3.2468,9.9402;1.715,-2.5331,10.7711;.6602,-3.8374,10.1722;2.423,-3.9408,9.9303;-3.5937,-1.9854,6.2715;-2.2709,-.2884,7.2333;-1.5204,.4747,6.9956;-6.8793,1.3861,6.2126;-6.134,2.0038,5.6891;-7.8665,1.8825,6.1649;-6.9504,.421,5.6762;-6.4356,1.1603,7.6602;-6.4107,2.1346,8.1931;-7.1942,.5451,8.1804;-5.0719,.4589,7.7847;-5.0642,-.4459,7.1445;-4.9304,.103,8.8222;-3.8978,1.3672,7.4244;-3.9012,2.0852,6.4209;-3.2741,1.6649,8.3047;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721177870679</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">0.002545820245 0.000657569378 0.023103396720 0.008510010957</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="132">-0.013413245 -0.001413382 0.000091157 0.000124811 0.000307783 0.000708942 0.001068213 0.001203668 0.001664185 0.002157337 0.002356737 0.002816366 0.003426044 0.004306985 0.005374635 0.005464449 0.005881274 0.007345020 0.008319200 0.009854898 0.010897765 0.013377089 0.016193434 0.017891619 0.019255993 0.021299648 0.024059033 0.026768623 0.027760388 0.031830649 0.033413693 0.033751666 0.035753245 0.037388401 0.044188993 0.046191521 0.046311969 0.047809033 0.049289867 0.050296138 0.051557474 0.052447421 0.052531842 0.053674003 0.055915343 0.057706820 0.058154376 0.061486534 0.064094777 0.065981010 0.069940810 0.071639055 0.073332541 0.076016503 0.076322086 0.076998583 0.078436337 0.081466803 0.085653129 0.089675076 0.092675589 0.098777703 0.099812313 0.099990003 0.109980947 0.112237444 0.113125716 0.114710678 0.128221115 0.131252652 0.137041098 0.139408132 0.140160476 0.142118995 0.148092500 0.152849872 0.160044791 0.165992514 0.170076413 0.174142017 0.181377590 0.184517016 0.194440669 0.208363430 0.213578911 0.217513803 0.226785427 0.239803558 0.252875588 0.260213409 0.295921926 0.318243860 0.357281071 0.389374211 0.414175087 0.457188737 0.509314705 0.518707304 0.584423165 0.604687804 0.631240094 0.645759091 0.677014542 0.739591696 0.742339965 0.752443152 0.760325088 0.773196012 0.775625938 0.782019920 0.786315996 0.788413189 0.800939881 0.802434547 0.803428535 0.819182536 0.839597836 0.848111640 0.850542715 0.856537454 0.860131268 0.868054101 0.894212715 0.900823042 0.905323815 0.911545034 0.914486633 0.917894389 0.921168090 0.975912520 1.373739770 1.527938225</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.36345497" y3="0.33617064" z3="1.74827475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.53480697" y3="-0.37156966" z3="1.5491478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97862662" y3="1.11151144" z3="2.43396288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62424012" y3="0.83071827" z3="0.79385828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.56684823" y3="-0.38748952" z3="2.35388383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.98665765" y3="-1.08313874" z3="1.60121833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.36170191" y3="0.35369437" z3="2.56773945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25456574" y3="-1.16117712" z3="3.63724243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52108094" y3="-1.96307302" z3="3.41541206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.1602959" y3="-1.68013624" z3="3.9936561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7433832" y3="-0.2951668" z3="4.78327547">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6978029" y3="0.02162545" z3="4.61679438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86383538" y3="-0.96442247" z3="6.1596271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20486907" y3="-0.92974475" z3="8.59062158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17005469" y3="-1.43344325" z3="8.77795057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07769797" y3="-0.16522112" z3="9.38782569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10488618" y3="-1.99638277" z3="8.75161976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29272162" y3="-2.78964273" z3="8.00323788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.2003405" y3="-2.46902176" z3="9.75052849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31302026" y3="-1.45616795" z3="8.56976454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52055856" y3="-0.69455114" z3="9.34999966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35737383" y3="-0.92577321" z3="7.60181943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.41755863" y3="-2.51790845" z3="8.59605729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.38513371" y3="-2.03767961" z3="8.35261227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22780131" y3="-3.2519191" z3="7.78941317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55596517" y3="-3.25896473" z3="9.92610089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7180789" y3="-2.54795363" z3="10.7581651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64863363" y3="-3.84256167" z3="10.16138952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.41039704" y3="-3.96078268" z3="9.91015049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58431127" y3="-1.97975534" z3="6.28135993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26974145" y3="-0.27410328" z3="7.23811984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52137143" y3="0.49076272" z3="6.99923182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.88311929" y3="1.37334696" z3="6.2150022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.1395481" y3="1.99012461" z3="5.68567486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.87360104" y3="1.86466764" z3="6.16467133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.95491932" y3="0.40961954" z3="5.68282907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.43807339" y3="1.15364686" z3="7.6573231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.40721915" y3="2.12338454" z3="8.18547406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19445213" y3="0.53835834" z3="8.18472519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07473601" y3="0.46095412" z3="7.78063821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.06243939" y3="-0.44457216" z3="7.14368717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93161303" y3="0.10766677" z3="8.81577539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90390889" y3="1.37422867" z3="7.42162599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90942007" y3="2.08996521" z3="6.4156459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28079398" y3="1.67654772" z3="8.30274891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3635,.3362,1.7483;-1.5348,-.3716,1.5491;-1.9786,1.1115,2.434;-2.6242,.8307,.7939;-3.5668,-.3875,2.3539;-3.9867,-1.0831,1.6012;-4.3617,.3537,2.5677;-3.2546,-1.1612,3.6372;-2.5211,-1.9631,3.4154;-4.1603,-1.6801,3.9937;-2.7434,-.2952,4.7833;-3.3314,.6458,4.852;-1.6978,.0216,4.6168;-2.8638,-.9644,6.1596;-2.2049,-.9297,8.5906;-3.1701,-1.4334,8.778;-2.0777,-.1652,9.3878;-1.1049,-1.9964,8.7516;-1.2927,-2.7896,8.0032;-1.2003,-2.469,9.7505;.313,-1.4562,8.5698;.5206,-.6946,9.35;.3574,-.9258,7.6018;1.4176,-2.5179,8.5961;2.3851,-2.0377,8.3526;1.2278,-3.2519,7.7894;1.556,-3.259,9.9261;1.7181,-2.548,10.7582;.6486,-3.8426,10.1614;2.4104,-3.9608,9.9102;-3.5843,-1.9798,6.2814;-2.2697,-.2741,7.2381;-1.5214,.4908,6.9992;-6.8831,1.3733,6.215;-6.1395,1.9901,5.6857;-7.8736,1.8647,6.1647;-6.9549,.4096,5.6828;-6.4381,1.1536,7.6573;-6.4072,2.1234,8.1855;-7.1945,.5384,8.1847;-5.0747,.461,7.7806;-5.0624,-.4446,7.1437;-4.9316,.1077,8.8158;-3.9039,1.3742,7.4216;-3.9094,2.09,6.4156;-3.2808,1.6765,8.3027;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721172116402</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">0.002901894388 0.000728348052 0.031661312073 0.008512478746</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="132">-0.013413210 -0.002198549 0.000088202 0.000125669 0.000315638 0.000718260 0.001068089 0.001473210 0.001705395 0.002248331 0.002368858 0.002910816 0.003553674 0.004557378 0.005420827 0.005564485 0.005908127 0.007541802 0.008329124 0.009874689 0.011117586 0.013478131 0.016214802 0.017891461 0.019270536 0.021337411 0.024063415 0.026804793 0.027812654 0.031834736 0.033413843 0.033752417 0.035756780 0.037409791 0.044188840 0.046225183 0.046312451 0.047817673 0.049290048 0.050301052 0.051573033 0.052447254 0.052531097 0.053745011 0.055922361 0.057755210 0.058162242 0.061519922 0.064279574 0.066084373 0.070087829 0.071861469 0.073692964 0.076067135 0.076408281 0.077008172 0.078449014 0.081591131 0.085687279 0.089690738 0.092680607 0.098783387 0.099817141 0.100036889 0.109981134 0.112239795 0.113125584 0.114708897 0.128220515 0.131261081 0.137059396 0.139599048 0.140160227 0.142347613 0.148117558 0.152861625 0.160168474 0.166691564 0.170115148 0.174188160 0.181429693 0.184518039 0.194442748 0.208881833 0.213739226 0.217693462 0.226868033 0.239797469 0.253269491 0.261091534 0.295953935 0.318255337 0.357305573 0.389832764 0.414187364 0.457187437 0.509320537 0.518919562 0.584439069 0.604748574 0.631292608 0.645843028 0.677016733 0.739591258 0.742428328 0.752456377 0.760361281 0.773211858 0.775626144 0.782034725 0.786323709 0.788431324 0.801530878 0.802488408 0.803434623 0.819183655 0.839597461 0.848123704 0.850609828 0.856536481 0.860874320 0.868057586 0.894251696 0.900833453 0.906154160 0.911699201 0.914799860 0.917907228 0.921237258 0.975933431 1.373882029 1.527939574</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.35192664" y3="0.33085734" z3="1.74918118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.52365039" y3="-0.3764049" z3="1.55656974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97097903" y3="1.1089892" z3="2.43273538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60954878" y3="0.81983293" z3="0.79135503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.55543538" y3="-0.39025921" z3="2.35388161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.97329466" y3="-1.08623459" z3="1.60102238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34981061" y3="0.35054953" z3="2.56508462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24747811" y3="-1.16075622" z3="3.63932915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51512645" y3="-1.96289151" z3="3.42320199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.15404234" y3="-1.67739055" z3="3.99190514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74246468" y3="-0.29091677" z3="4.78535336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3367763" y3="0.64667779" z3="4.85263191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69829873" y3="0.03304236" z3="4.6198654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86115566" y3="-0.95841942" z3="6.16228985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20403603" y3="-0.91899848" z3="8.59350698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17006067" y3="-1.41909169" z3="8.78419573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07210454" y3="-0.15423711" z3="9.38921157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10776557" y3="-1.98904956" z3="8.75138072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30086353" y3="-2.78063896" z3="8.00320295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.2020758" y3="-2.46172484" z3="9.74999009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31114468" y3="-1.45455169" z3="8.56637348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52477858" y3="-0.69669444" z3="9.34804228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35441042" y3="-0.9213986" z3="7.60009439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.41059366" y3="-2.52102403" z3="8.58574297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.37926884" y3="-2.04409652" z3="8.34256855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21590306" y3="-3.2500648" z3="7.77631406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54891597" y3="-3.26884467" z3="9.91175031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71434744" y3="-2.56334025" z3="10.74695052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64128927" y3="-3.85087016" z3="10.14517999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.40075624" y3="-3.972445" z3="9.89124268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57922487" y3="-1.97549581" z3="6.28540495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27090421" y3="-0.26413804" z3="7.24090088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52351277" y3="0.50117489" z3="7.00103246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.88990643" y3="1.35608191" z3="6.21383969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.14953593" y3="1.97176328" z3="5.68159596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.88291342" y3="1.84322461" z3="6.15799261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.95089025" y3="0.37795823" z3="5.6938191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.44115555" y3="1.15630517" z3="7.66403721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42136624" y3="2.14164868" z3="8.17978927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19406894" y3="0.5436714" z3="8.19602891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0731058" y3="0.46603" z3="7.7943028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05904427" y3="-0.44574389" z3="7.16453208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92929758" y3="0.12291856" z3="8.83524667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90505084" y3="1.37812082" z3="7.42340054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91648775" y3="2.08977207" z3="6.41514838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28201823" y3="1.68755919" z3="8.30066275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3519,.3309,1.7492;-1.5237,-.3764,1.5566;-1.971,1.109,2.4327;-2.6095,.8198,.7914;-3.5554,-.3903,2.3539;-3.9733,-1.0862,1.601;-4.3498,.3505,2.5651;-3.2475,-1.1608,3.6393;-2.5151,-1.9629,3.4232;-4.154,-1.6774,3.9919;-2.7425,-.2909,4.7854;-3.3368,.6467,4.8526;-1.6983,.033,4.6199;-2.8612,-.9584,6.1623;-2.204,-.919,8.5935;-3.1701,-1.4191,8.7842;-2.0721,-.1542,9.3892;-1.1078,-1.989,8.7514;-1.3009,-2.7806,8.0032;-1.2021,-2.4617,9.75;.3111,-1.4546,8.5664;.5248,-.6967,9.348;.3544,-.9214,7.6001;1.4106,-2.521,8.5857;2.3793,-2.0441,8.3426;1.2159,-3.2501,7.7763;1.5489,-3.2688,9.9118;1.7143,-2.5633,10.747;.6413,-3.8509,10.1452;2.4008,-3.9724,9.8912;-3.5792,-1.9755,6.2854;-2.2709,-.2641,7.2409;-1.5235,.5012,7.001;-6.8899,1.3561,6.2138;-6.1495,1.9718,5.6816;-7.8829,1.8432,6.158;-6.9509,.378,5.6938;-6.4412,1.1563,7.664;-6.4214,2.1416,8.1798;-7.1941,.5437,8.196;-5.0731,.466,7.7943;-5.059,-.4457,7.1645;-4.9293,.1229,8.8352;-3.9051,1.3781,7.4234;-3.9165,2.0898,6.4151;-3.282,1.6876,8.3007;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721178109187</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">0.004973709438 0.000912689979 0.024576049916 0.008513798424</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="132">-0.013415606 -0.002097517 0.000088816 0.000126161 0.000310234 0.000719733 0.001067999 0.001495546 0.001702031 0.002257819 0.002374567 0.002907987 0.003545438 0.004588348 0.005473280 0.005577600 0.005993273 0.007665158 0.008328246 0.009871231 0.011264826 0.013585243 0.016222561 0.017899295 0.019269467 0.021445705 0.024145766 0.026916175 0.027865277 0.031834076 0.033417712 0.033752663 0.035776910 0.037418102 0.044188773 0.046254068 0.046321308 0.047823338 0.049290209 0.050305635 0.051572528 0.052447205 0.052530474 0.053757394 0.055934567 0.057814713 0.058177940 0.061514967 0.064384991 0.066147618 0.070091900 0.072087445 0.074659699 0.076307498 0.076593663 0.077140581 0.078450783 0.081597747 0.085686198 0.089686832 0.092678397 0.098783785 0.099818497 0.100143864 0.109981308 0.112244336 0.113125478 0.114734272 0.128224965 0.131260520 0.137057685 0.139676765 0.140189433 0.142578694 0.148171901 0.152865478 0.160222480 0.167233838 0.170161369 0.174267213 0.181461026 0.184527821 0.194448437 0.209640859 0.213866952 0.217870508 0.226890385 0.239811058 0.253854506 0.262355389 0.295958332 0.318259579 0.357305688 0.390947428 0.414202653 0.457224683 0.509323785 0.518918312 0.584441363 0.604768469 0.631480378 0.646124035 0.677071785 0.739591058 0.742680651 0.752457574 0.760365343 0.773218290 0.775629881 0.782046674 0.786332576 0.788478207 0.801664242 0.802500609 0.803458545 0.819184295 0.839702859 0.848165707 0.850649581 0.856558785 0.862143290 0.868088059 0.894278579 0.900833618 0.908259134 0.912052422 0.914906465 0.917910007 0.921241602 0.975937197 1.374009659 1.527940775</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.34159499" y3="0.32695525" z3="1.75083267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.51233826" y3="-0.37963024" z3="1.55973797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.964653" y3="1.10556485" z3="2.43557365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.59588193" y3="0.81563436" z3="0.79216776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.54611265" y3="-0.39610172" z3="2.35310537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95705963" y3="-1.10067447" z3="1.60236569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34469368" y3="0.34318444" z3="2.55517749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23983753" y3="-1.15891694" z3="3.64406761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50132386" y3="-1.95900151" z3="3.43355211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14584724" y3="-1.6808386" z3="3.99666613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74163884" y3="-0.28372818" z3="4.78869405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.33844987" y3="0.65149581" z3="4.85244402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6987151" y3="0.04192193" z3="4.62497515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86122333" y3="-0.94832992" z3="6.16702984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20286807" y3="-0.90549358" z3="8.5979483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17042903" y3="-1.40100283" z3="8.79343089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.06401231" y3="-0.14034794" z3="9.3921996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11100385" y3="-1.9807678" z3="8.75272515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31049979" y3="-2.77177223" z3="8.00549211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20433062" y3="-2.45268475" z3="9.7519004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30994469" y3="-1.45298376" z3="8.56306536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5310611" y3="-0.69844251" z3="9.34604652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35175294" y3="-0.91743154" z3="7.59797817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40382822" y3="-2.52533414" z3="8.57441997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3745802" y3="-2.05259211" z3="8.33071825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20265403" y3="-3.2495572" z3="7.76210098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54141321" y3="-3.28021117" z3="9.89659421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71279735" y3="-2.57918318" z3="10.73482584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63044286" y3="-3.85817005" z3="10.1296477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.3894856" y3="-3.98883316" z3="9.87060192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57667103" y3="-1.96674773" z3="6.29157972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27181785" y3="-0.25144077" z3="7.24482288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52418973" y3="0.51346987" z3="7.00368221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.8937693" y3="1.3378626" z3="6.2164003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.15544348" y3="1.94718723" z3="5.67088393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.88558673" y3="1.82458811" z3="6.15910466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.96378583" y3="0.36590371" z3="5.70405394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.44465747" y3="1.15358001" z3="7.66475646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4215167" y3="2.13273846" z3="8.17422168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19561362" y3="0.54488011" z3="8.20671536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07380729" y3="0.47125936" z3="7.80195421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05402682" y3="-0.44550949" z3="7.17975045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92818634" y3="0.13814328" z3="8.84546238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9093325" y3="1.38618541" z3="7.42537082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92695078" y3="2.09342535" z3="6.41327611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28405994" y3="1.70220358" z3="8.29976822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3416,.327,1.7508;-1.5123,-.3796,1.5597;-1.9647,1.1056,2.4356;-2.5959,.8156,.7922;-3.5461,-.3961,2.3531;-3.9571,-1.1007,1.6024;-4.3447,.3432,2.5552;-3.2398,-1.1589,3.6441;-2.5013,-1.959,3.4336;-4.1458,-1.6808,3.9967;-2.7416,-.2837,4.7887;-3.3384,.6515,4.8524;-1.6987,.0419,4.625;-2.8612,-.9483,6.167;-2.2029,-.9055,8.5979;-3.1704,-1.401,8.7934;-2.064,-.1403,9.3922;-1.111,-1.9808,8.7527;-1.3105,-2.7718,8.0055;-1.2043,-2.4527,9.7519;.3099,-1.453,8.5631;.5311,-.6984,9.346;.3518,-.9174,7.598;1.4038,-2.5253,8.5744;2.3746,-2.0526,8.3307;1.2027,-3.2496,7.7621;1.5414,-3.2802,9.8966;1.7128,-2.5792,10.7348;.6304,-3.8582,10.1296;2.3895,-3.9888,9.8706;-3.5767,-1.9667,6.2916;-2.2718,-.2514,7.2448;-1.5242,.5135,7.0037;-6.8938,1.3379,6.2164;-6.1554,1.9472,5.6709;-7.8856,1.8246,6.1591;-6.9638,.3659,5.7041;-6.4447,1.1536,7.6648;-6.4215,2.1327,8.1742;-7.1956,.5449,8.2067;-5.0738,.4713,7.802;-5.054,-.4455,7.1798;-4.9282,.1381,8.8455;-3.9093,1.3862,7.4254;-3.927,2.0934,6.4133;-3.2841,1.7022,8.2998;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721186767587</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">0.004807747089 0.000980267450 0.033622284459 0.008512169154</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="132">-0.013431582 -0.002666419 0.000092207 0.000128416 0.000320376 0.000721067 0.001069708 0.001495385 0.001709675 0.002259036 0.002393042 0.002909297 0.003551839 0.004594972 0.005507944 0.005584482 0.006013726 0.007722252 0.008354104 0.009881348 0.011278848 0.013595227 0.016373651 0.017953136 0.019279117 0.021608799 0.024264490 0.027055141 0.027944315 0.031835614 0.033420318 0.033752369 0.035784781 0.037418584 0.044192078 0.046261883 0.046321061 0.047837850 0.049305051 0.050307687 0.051574375 0.052451317 0.052530382 0.053765399 0.055949289 0.057842782 0.058181854 0.061561962 0.064369025 0.066143292 0.070095718 0.072145975 0.075210056 0.076390344 0.076903993 0.078449052 0.078892088 0.081597583 0.085691337 0.089703554 0.092678824 0.098790205 0.099818462 0.100356246 0.109981329 0.112243810 0.113125266 0.114818247 0.128231058 0.131261281 0.137058991 0.139688137 0.140203633 0.142692448 0.148201748 0.152866723 0.160232658 0.167337270 0.170184592 0.174272776 0.181458350 0.184533859 0.194451008 0.209988130 0.213897252 0.217919423 0.226889223 0.239818258 0.254088416 0.262885321 0.295960036 0.318265231 0.357320362 0.392382157 0.414292071 0.457290463 0.509341182 0.519076048 0.584457063 0.604768736 0.631599916 0.646766718 0.677109489 0.739590794 0.743019407 0.752457399 0.760387089 0.773218830 0.775632928 0.782052301 0.786432201 0.788500876 0.801684561 0.802500385 0.803494111 0.819184544 0.840345003 0.848278619 0.850683283 0.856557684 0.863570485 0.868139026 0.894287193 0.900835522 0.910041502 0.913226664 0.915024073 0.917929181 0.921296055 0.975939346 1.374096737 1.527949568</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.33032845" y3="0.32338801" z3="1.7522241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.49573537" y3="-0.38020528" z3="1.56812318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.95852378" y3="1.10795236" z3="2.43456887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.58476731" y3="0.80727185" z3="0.79068404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.53463251" y3="-0.4021129" z3="2.35253157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.94158502" y3="-1.10827497" z3="1.60284403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.33620834" y3="0.33551612" z3="2.54976584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23144799" y3="-1.15983976" z3="3.64710696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49062677" y3="-1.95839803" z3="3.44241737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13727087" y3="-1.68098675" z3="3.99751253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73995225" y3="-0.27885436" z3="4.79041027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.34227703" y3="0.65398627" z3="4.85038985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69790523" y3="0.05260303" z3="4.62843109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85859216" y3="-0.94059516" z3="6.16989574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20297789" y3="-0.89229728" z3="8.60100064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17156303" y3="-1.38403142" z3="8.80085735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.05882871" y3="-0.12679362" z3="9.39380732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11528353" y3="-1.97238449" z3="8.75313094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3207132" y3="-2.76262079" z3="8.0065608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20842447" y3="-2.44379873" z3="9.75263827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3079504" y3="-1.45145839" z3="8.55970306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53584338" y3="-0.70008179" z3="9.34390342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34940223" y3="-0.91357028" z3="7.59578952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.3962429" y3="-2.52989666" z3="8.56420301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36907486" y3="-2.06145785" z3="8.31947647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.18913557" y3="-3.25022398" z3="7.74974795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5331613" y3="-3.29044652" z3="9.88328581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7118764" y3="-2.59341483" z3="10.7236707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.61920683" y3="-3.86369827" z3="10.11724749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.37671757" y3="-4.00444287" z3="9.85158259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57099559" y3="-1.96103634" z3="6.2962362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2732181" y3="-0.23957872" z3="7.24691217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52650288" y3="0.52593717" z3="7.00532385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.90063977" y3="1.3232556" z3="6.22340371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.16494624" y3="1.93046237" z3="5.67527166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.89608467" y3="1.80387024" z3="6.16287057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.95968113" y3="0.33228143" z3="5.72428194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.44431317" y3="1.15223181" z3="7.67219953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42650129" y3="2.14845617" z3="8.16732476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19196803" y3="0.54608485" z3="8.21897056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07375059" y3="0.47539334" z3="7.80721599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05642073" y3="-0.44375291" z3="7.1904539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92466205" y3="0.14708943" z3="8.84986952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9124347" y3="1.39105104" z3="7.42215268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93492084" y3="2.09430061" z3="6.40752111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28789657" y3="1.71357746" z3="8.2943693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3303,.3234,1.7522;-1.4957,-.3802,1.5681;-1.9585,1.108,2.4346;-2.5848,.8073,.7907;-3.5346,-.4021,2.3525;-3.9416,-1.1083,1.6028;-4.3362,.3355,2.5498;-3.2314,-1.1598,3.6471;-2.4906,-1.9584,3.4424;-4.1373,-1.681,3.9975;-2.74,-.2789,4.7904;-3.3423,.654,4.8504;-1.6979,.0526,4.6284;-2.8586,-.9406,6.1699;-2.203,-.8923,8.601;-3.1716,-1.384,8.8009;-2.0588,-.1268,9.3938;-1.1153,-1.9724,8.7531;-1.3207,-2.7626,8.0066;-1.2084,-2.4438,9.7526;.308,-1.4515,8.5597;.5358,-.7001,9.3439;.3494,-.9136,7.5958;1.3962,-2.5299,8.5642;2.3691,-2.0615,8.3195;1.1891,-3.2502,7.7497;1.5332,-3.2904,9.8833;1.7119,-2.5934,10.7237;.6192,-3.8637,10.1172;2.3767,-4.0044,9.8516;-3.571,-1.961,6.2962;-2.2732,-.2396,7.2469;-1.5265,.5259,7.0053;-6.9006,1.3233,6.2234;-6.1649,1.9305,5.6753;-7.8961,1.8039,6.1629;-6.9597,.3323,5.7243;-6.4443,1.1522,7.6722;-6.4265,2.1485,8.1673;-7.192,.5461,8.219;-5.0738,.4754,7.8072;-5.0564,-.4438,7.1905;-4.9247,.1471,8.8499;-3.9124,1.3911,7.4222;-3.9349,2.0943,6.4075;-3.2879,1.7136,8.2944;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721182233375</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">0.006626201300 0.001214916212 0.024197478952 0.008513405554</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="132">-0.013486694 -0.003009000 0.000091804 0.000128593 0.000316752 0.000724979 0.001074809 0.001504082 0.001716870 0.002265321 0.002392803 0.002922927 0.003567765 0.004657146 0.005505174 0.005614385 0.006025157 0.007719186 0.008375702 0.009885726 0.011295715 0.013603658 0.016547577 0.018062984 0.019278775 0.021749428 0.024327475 0.027141107 0.028058427 0.031840970 0.033425421 0.033760428 0.035784138 0.037419175 0.044213379 0.046262419 0.046321652 0.047862912 0.049388650 0.050309349 0.051575369 0.052458972 0.052531956 0.053832741 0.055956612 0.057842637 0.058181535 0.061661644 0.064372955 0.066142884 0.070111784 0.072154199 0.075276128 0.076401773 0.076934910 0.078448820 0.081475145 0.081601874 0.085748931 0.089755822 0.092683689 0.098805772 0.099818896 0.100772960 0.109981726 0.112250077 0.113126070 0.115007924 0.128231383 0.131262128 0.137061696 0.139690864 0.140206976 0.142738035 0.148214972 0.152870488 0.160231594 0.167336593 0.170184111 0.174272180 0.181468324 0.184533737 0.194456727 0.210256955 0.213897798 0.217921276 0.226900833 0.239842934 0.254330671 0.263173625 0.295992158 0.318285017 0.357357013 0.393968303 0.414495456 0.457309909 0.509410418 0.519458176 0.584468143 0.604780298 0.631627500 0.647725825 0.677112196 0.739591704 0.743529162 0.752459996 0.760389112 0.773221108 0.775632825 0.782053862 0.786454327 0.788500640 0.801682965 0.802499951 0.803503162 0.819184788 0.841198873 0.848395201 0.850717789 0.856562979 0.865457572 0.868305294 0.894288942 0.900837852 0.910883391 0.914698679 0.917038158 0.918065639 0.922098265 0.975949454 1.374115664 1.527955870</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.31826688" y3="0.31906407" z3="1.75274495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.48402316" y3="-0.38482186" z3="1.5766706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94947725" y3="1.1068256" z3="2.43195736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.56891135" y3="0.79564444" z3="0.78712493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.52322847" y3="-0.40436121" z3="2.35177063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92638292" y3="-1.11265188" z3="1.60196873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.32573707" y3="0.3325331" z3="2.54548294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22380372" y3="-1.15867139" z3="3.64902091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48144214" y3="-1.95654657" z3="3.44927192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12991993" y3="-1.68039631" z3="3.997379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73905203" y3="-0.27373711" z3="4.79177628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.34659724" y3="0.65568914" z3="4.84909881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69862406" y3="0.06332541" z3="4.63085691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85810392" y3="-0.93300855" z3="6.17224581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20187924" y3="-0.88132571" z3="8.60318703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17202536" y3="-1.36855302" z3="8.80636812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.05258483" y3="-0.11491748" z3="9.39409783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11841331" y3="-1.96549122" z3="8.75337977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32887769" y3="-2.75463753" z3="8.00734829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21091455" y3="-2.43633046" z3="9.75310426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30608079" y3="-1.45037279" z3="8.55653687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53997831" y3="-0.7021737" z3="9.34186167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34670834" y3="-0.91035107" z3="7.59383482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38918092" y3="-2.53363218" z3="8.55465097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36332761" y3="-2.0686516" z3="8.30990519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.17706048" y3="-3.24954113" z3="7.73782278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5254191" y3="-3.30024657" z3="9.87021382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70624587" y3="-2.60830229" z3="10.71340027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.61117809" y3="-3.872236" z3="10.10215337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.36680888" y3="-4.01554401" z3="9.83489917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57098885" y3="-1.95304417" z3="6.30027727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27296335" y3="-0.23021349" z3="7.24851892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52646708" y3="0.53513772" z3="7.00544264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9076732" y3="1.30157508" z3="6.22564172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.17657591" y3="1.90626489" z3="5.6652196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.90399602" y3="1.78039323" z3="6.16279657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97313075" y3="0.3185573" z3="5.73428596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.44843595" y3="1.15356568" z3="7.67619507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42906416" y3="2.14381009" z3="8.16376217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19141058" y3="0.55077823" z3="8.23640727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07191087" y3="0.4816685" z3="7.81936931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04728847" y3="-0.44551999" z3="7.2114096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92115694" y3="0.16779436" z3="8.86972189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91496438" y3="1.39856372" z3="7.42344015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94485307" y3="2.09630861" z3="6.40497573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28681249" y3="1.72823636" z3="8.29029038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3183,.3191,1.7527;-1.484,-.3848,1.5767;-1.9495,1.1068,2.432;-2.5689,.7956,.7871;-3.5232,-.4044,2.3518;-3.9264,-1.1127,1.602;-4.3257,.3325,2.5455;-3.2238,-1.1587,3.649;-2.4814,-1.9565,3.4493;-4.1299,-1.6804,3.9974;-2.7391,-.2737,4.7918;-3.3466,.6557,4.8491;-1.6986,.0633,4.6309;-2.8581,-.933,6.1722;-2.2019,-.8813,8.6032;-3.172,-1.3686,8.8064;-2.0526,-.1149,9.3941;-1.1184,-1.9655,8.7534;-1.3289,-2.7546,8.0073;-1.2109,-2.4363,9.7531;.3061,-1.4504,8.5565;.54,-.7022,9.3419;.3467,-.9104,7.5938;1.3892,-2.5336,8.5547;2.3633,-2.0687,8.3099;1.1771,-3.2495,7.7378;1.5254,-3.3002,9.8702;1.7062,-2.6083,10.7134;.6112,-3.8722,10.1022;2.3668,-4.0155,9.8349;-3.571,-1.953,6.3003;-2.273,-.2302,7.2485;-1.5265,.5351,7.0054;-6.9077,1.3016,6.2256;-6.1766,1.9063,5.6652;-7.904,1.7804,6.1628;-6.9731,.3186,5.7343;-6.4484,1.1536,7.6762;-6.4291,2.1438,8.1638;-7.1914,.5508,8.2364;-5.0719,.4817,7.8194;-5.0473,-.4455,7.2114;-4.9212,.1678,8.8697;-3.915,1.3986,7.4234;-3.9449,2.0963,6.405;-3.2868,1.7282,8.2903;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721193920689</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">0.008586604710 0.001135425186 0.030445784945 0.008514331799</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="132">-0.013589195 -0.002550902 0.000096919 0.000128632 0.000317048 0.000726939 0.001078320 0.001506378 0.001717072 0.002265031 0.002419319 0.002930199 0.003564505 0.004707835 0.005515555 0.005611723 0.006065988 0.007721804 0.008384132 0.009885323 0.011348433 0.013631908 0.016634914 0.018184993 0.019282422 0.021845608 0.024341715 0.027164158 0.028190127 0.031846495 0.033458225 0.033789706 0.035795135 0.037422936 0.044228512 0.046263238 0.046321804 0.047896934 0.049524336 0.050312630 0.051584400 0.052462519 0.052531933 0.053897968 0.055959177 0.057856604 0.058184660 0.061841585 0.064380513 0.066142097 0.070126929 0.072157902 0.075287805 0.076401621 0.076938352 0.078448162 0.081588635 0.083527229 0.085882473 0.089813653 0.092689869 0.098809637 0.099818825 0.101368385 0.109982586 0.112268343 0.113126418 0.115355278 0.128237329 0.131262107 0.137060826 0.139691576 0.140207270 0.142752132 0.148220669 0.152872374 0.160238532 0.167351207 0.170197576 0.174280928 0.181494930 0.184533624 0.194462421 0.210325184 0.213925094 0.217918689 0.226921241 0.239839589 0.254408344 0.263182539 0.296035247 0.318324865 0.357396238 0.395216928 0.414725672 0.457309494 0.509512552 0.519803218 0.584468127 0.604800570 0.631634723 0.648810969 0.677133113 0.739594648 0.743982218 0.752463129 0.760400754 0.773226916 0.775633107 0.782061798 0.786457506 0.788538042 0.801734856 0.802555315 0.803514990 0.819186300 0.841870392 0.848518056 0.850740655 0.856583721 0.866766305 0.868692382 0.894290083 0.900843893 0.911110897 0.914769210 0.917808329 0.919426093 0.926119587 0.975954364 1.374134473 1.527955124</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.30525467" y3="0.3141882" z3="1.75356973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.46766237" y3="-0.38832249" z3="1.57939675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94101987" y3="1.10323534" z3="2.43357304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.55192767" y3="0.79079241" z3="0.78690372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.51212635" y3="-0.41064566" z3="2.34979588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.90979899" y3="-1.12521566" z3="1.6018078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.31788757" y3="0.32553429" z3="2.534595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2164912" y3="-1.15799058" z3="3.65222774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46908861" y3="-1.95413184" z3="3.45908281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12280102" y3="-1.68302956" z3="3.99855185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73878358" y3="-0.26779334" z3="4.79398837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.34850746" y3="0.65978629" z3="4.84794049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69921909" y3="0.07058894" z3="4.63543486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85863173" y3="-0.92435334" z3="6.1754884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20274313" y3="-0.86911825" z3="8.60622637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17342574" y3="-1.35320698" z3="8.81355101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.04761001" y3="-0.10332076" z3="9.39652014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12282696" y3="-1.95753066" z3="8.75236165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33880368" y3="-2.74522411" z3="8.00624265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21440799" y3="-2.42899749" z3="9.75187537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3032677" y3="-1.44798007" z3="8.55237431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54304138" y3="-0.70334217" z3="9.33930833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34298632" y3="-0.90517679" z3="7.5912048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38150548" y3="-2.53614217" z3="8.54356573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35749341" y3="-2.07483462" z3="8.29867847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.16406839" y3="-3.24757878" z3="7.72417497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.51640103" y3="-3.30893863" z3="9.85568557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70450136" y3="-2.62056064" z3="10.70124459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.59753316" y3="-3.8754267" z3="10.08809255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.35322699" y3="-4.03074917" z3="9.81508635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5678997" y3="-1.94644648" z3="6.30468803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27624206" y3="-0.21781175" z3="7.25150331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52917609" y3="0.54670484" z3="7.00755126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.91272944" y3="1.28729813" z3="6.23419952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.18285531" y3="1.88476422" z3="5.66731211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.90948059" y3="1.76292168" z3="6.1695409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97170734" y3="0.28811151" z3="5.75645135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.44871441" y3="1.15043733" z3="7.68377591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43470564" y3="2.15574611" z3="8.15782801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19009098" y3="0.55269541" z3="8.24771031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07149665" y3="0.48644946" z3="7.82705855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04831039" y3="-0.44188657" z3="7.22443429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91657352" y3="0.17623055" z3="8.87346851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91733138" y3="1.40356221" z3="7.42351509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95284842" y3="2.09733042" z3="6.40221492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28881442" y3="1.73983414" z3="8.28808686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3053,.3142,1.7536;-1.4677,-.3883,1.5794;-1.941,1.1032,2.4336;-2.5519,.7908,.7869;-3.5121,-.4106,2.3498;-3.9098,-1.1252,1.6018;-4.3179,.3255,2.5346;-3.2165,-1.158,3.6522;-2.4691,-1.9541,3.4591;-4.1228,-1.683,3.9986;-2.7388,-.2678,4.794;-3.3485,.6598,4.8479;-1.6992,.0706,4.6354;-2.8586,-.9244,6.1755;-2.2027,-.8691,8.6062;-3.1734,-1.3532,8.8136;-2.0476,-.1033,9.3965;-1.1228,-1.9575,8.7524;-1.3388,-2.7452,8.0062;-1.2144,-2.429,9.7519;.3033,-1.448,8.5524;.543,-.7033,9.3393;.343,-.9052,7.5912;1.3815,-2.5361,8.5436;2.3575,-2.0748,8.2987;1.1641,-3.2476,7.7242;1.5164,-3.3089,9.8557;1.7045,-2.6206,10.7012;.5975,-3.8754,10.0881;2.3532,-4.0307,9.8151;-3.5679,-1.9464,6.3047;-2.2762,-.2178,7.2515;-1.5292,.5467,7.0076;-6.9127,1.2873,6.2342;-6.1829,1.8848,5.6673;-7.9095,1.7629,6.1695;-6.9717,.2881,5.7565;-6.4487,1.1504,7.6838;-6.4347,2.1557,8.1578;-7.1901,.5527,8.2477;-5.0715,.4864,7.8271;-5.0483,-.4419,7.2244;-4.9166,.1762,8.8735;-3.9173,1.4036,7.4235;-3.9528,2.0973,6.4022;-3.2888,1.7398,8.2881;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721209787514</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">0.008443067382 0.000965020760 0.025432928073 0.008510435992</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="132">-0.013662684 -0.001650561 0.000096803 0.000130420 0.000316596 0.000728799 0.001082256 0.001506834 0.001717714 0.002265081 0.002451508 0.002935276 0.003572330 0.004725585 0.005524805 0.005614543 0.006100127 0.007757160 0.008386530 0.009885677 0.011403586 0.013642371 0.016663679 0.018228459 0.019295695 0.021876505 0.024342015 0.027163300 0.028270613 0.031848144 0.033483524 0.033814011 0.035825659 0.037424200 0.044229312 0.046264367 0.046321934 0.047921428 0.049615473 0.050317324 0.051641430 0.052461750 0.052531807 0.053901244 0.055959444 0.057902270 0.058188610 0.061979520 0.064377770 0.066149652 0.070136629 0.072161046 0.075285171 0.076402128 0.076937651 0.078447430 0.081594457 0.084428439 0.086054259 0.089855270 0.092693517 0.098809574 0.099818893 0.101811530 0.109983088 0.112276898 0.113126911 0.115728012 0.128262026 0.131262373 0.137060288 0.139699573 0.140208294 0.142756168 0.148222328 0.152872523 0.160248723 0.167385225 0.170256220 0.174285943 0.181503882 0.184532130 0.194467631 0.210347212 0.213952742 0.217915857 0.226946636 0.239836696 0.254472881 0.263200549 0.296060777 0.318392424 0.357405634 0.396019067 0.414902924 0.457328020 0.509577476 0.519949123 0.584476708 0.604825914 0.631700312 0.649506861 0.677204653 0.739597694 0.744264793 0.752467074 0.760420557 0.773237075 0.775632895 0.782070167 0.786497038 0.788627418 0.801820364 0.802694401 0.803568634 0.819190771 0.842110794 0.848612597 0.850745259 0.856612323 0.867172405 0.869071090 0.894296402 0.900844489 0.911233932 0.914775798 0.917828769 0.919661145 0.931699573 0.975960684 1.374132926 1.527956298</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.29123141" y3="0.30902148" z3="1.75463751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.45319129" y3="-0.39367279" z3="1.59097332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.93152893" y3="1.10375223" z3="2.43160074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.53558542" y3="0.77862422" z3="0.78348238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.49953138" y3="-0.4138823" z3="2.34845802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.89453824" y3="-1.12902871" z3="1.60125295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.30592305" y3="0.32223659" z3="2.52875243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20887338" y3="-1.15709997" z3="3.65421557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46144502" y3="-1.95307779" z3="3.46686828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11584223" y3="-1.67966554" z3="3.99827844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73759215" y3="-0.26242789" z3="4.79502638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.35430463" y3="0.6618727" z3="4.84571359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69920984" y3="0.08379493" z3="4.63805437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85725247" y3="-0.91671489" z3="6.17739596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2023762" y3="-0.85805694" z3="8.60819091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17429276" y3="-1.33828508" z3="8.81921887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.04275199" y3="-0.09138638" z3="9.39661813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12641611" y3="-1.95045678" z3="8.75285567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34766672" y3="-2.73792194" z3="8.00800397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.2175588" y3="-2.42057145" z3="9.75318297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30141792" y3="-1.4469892" z3="8.54832282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54776679" y3="-0.70465978" z3="9.33565631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34050808" y3="-0.90283384" z3="7.58777556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.37429374" y3="-2.54048938" z3="8.53351494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35204634" y3="-2.08316155" z3="8.28771764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.15155413" y3="-3.24830694" z3="7.7123579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50853755" y3="-3.31819798" z3="9.84278815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69887457" y3="-2.63426959" z3="10.69054444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.59009191" y3="-3.88368015" z3="10.0738747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.34325681" y3="-4.04069241" z3="9.79864516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56725599" y3="-1.93840217" z3="6.30810812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27638348" y3="-0.20869523" z3="7.25239428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53000523" y3="0.55628935" z3="7.00791433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.91940849" y3="1.26726216" z3="6.23919564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.19493667" y3="1.86464281" z3="5.66370433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.9199301" y3="1.73748875" z3="6.17101949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97851066" y3="0.26966144" z3="5.77054638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.45064154" y3="1.15213935" z3="7.6893135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4346835" y3="2.1550684" z3="8.15397575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18711099" y3="0.55712871" z3="8.26586815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07135951" y3="0.49148143" z3="7.83641136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04467314" y3="-0.44426454" z3="7.24291088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91487474" y3="0.19611791" z3="8.8918328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92145381" y3="1.40982974" z3="7.42188868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96390469" y3="2.0982106" z3="6.39724246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29007207" y3="1.75272464" z3="8.28158402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2912,.309,1.7546;-1.4532,-.3937,1.591;-1.9315,1.1038,2.4316;-2.5356,.7786,.7835;-3.4995,-.4139,2.3485;-3.8945,-1.129,1.6013;-4.3059,.3222,2.5288;-3.2089,-1.1571,3.6542;-2.4614,-1.9531,3.4669;-4.1158,-1.6797,3.9983;-2.7376,-.2624,4.795;-3.3543,.6619,4.8457;-1.6992,.0838,4.6381;-2.8573,-.9167,6.1774;-2.2024,-.8581,8.6082;-3.1743,-1.3383,8.8192;-2.0428,-.0914,9.3966;-1.1264,-1.9505,8.7529;-1.3477,-2.7379,8.008;-1.2176,-2.4206,9.7532;.3014,-1.447,8.5483;.5478,-.7047,9.3357;.3405,-.9028,7.5878;1.3743,-2.5405,8.5335;2.352,-2.0832,8.2877;1.1516,-3.2483,7.7124;1.5085,-3.3182,9.8428;1.6989,-2.6343,10.6905;.5901,-3.8837,10.0739;2.3433,-4.0407,9.7986;-3.5673,-1.9384,6.3081;-2.2764,-.2087,7.2524;-1.53,.5563,7.0079;-6.9194,1.2673,6.2392;-6.1949,1.8646,5.6637;-7.9199,1.7375,6.171;-6.9785,.2697,5.7705;-6.4506,1.1521,7.6893;-6.4347,2.1551,8.154;-7.1871,.5571,8.2659;-5.0714,.4915,7.8364;-5.0447,-.4443,7.2429;-4.9149,.1961,8.8918;-3.9215,1.4098,7.4219;-3.9639,2.0982,6.3972;-3.2901,1.7527,8.2816;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721220935630</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">0.006082618956 0.000711292824 0.023440424897 0.008509683171</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="132">-0.013692560 -0.001087498 0.000096586 0.000130357 0.000346394 0.000729230 0.001083259 0.001508405 0.001718003 0.002266137 0.002471511 0.002940510 0.003605769 0.004730939 0.005525150 0.005648176 0.006106558 0.007810536 0.008386842 0.009885791 0.011439810 0.013643651 0.016677202 0.018241948 0.019304278 0.021884887 0.024341531 0.027164728 0.028313098 0.031848183 0.033488837 0.033820059 0.035865718 0.037423724 0.044230710 0.046266735 0.046322413 0.047938822 0.049660974 0.050321641 0.051743095 0.052466388 0.052534268 0.053902900 0.055964819 0.057964303 0.058193884 0.062087215 0.064416832 0.066170456 0.070144424 0.072162869 0.075286285 0.076403640 0.076940180 0.078446580 0.081602994 0.084916329 0.086227349 0.089876712 0.092693387 0.098811101 0.099819307 0.101997685 0.109983283 0.112276494 0.113134859 0.116035557 0.128296811 0.131263604 0.137059731 0.139742678 0.140214027 0.142753881 0.148221981 0.152873379 0.160259670 0.167454530 0.170370497 0.174298265 0.181505578 0.184529483 0.194470192 0.210340993 0.213958996 0.217923696 0.226994023 0.239858804 0.254456483 0.263185180 0.296064252 0.318461871 0.357406821 0.396337958 0.414999585 0.457367044 0.509594593 0.519964779 0.584501289 0.604842551 0.631808807 0.649744171 0.677304762 0.739599760 0.744458623 0.752469106 0.760448457 0.773251301 0.775632925 0.782071410 0.786535656 0.788726069 0.801967287 0.803010488 0.803740655 0.819196745 0.842154289 0.848694408 0.850745690 0.856636025 0.867202397 0.869120482 0.894305718 0.900847028 0.911320370 0.914776368 0.917829846 0.919658431 0.935245267 0.975975603 1.374132110 1.527968559</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.27517936" y3="0.30097705" z3="1.7565666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.43624346" y3="-0.40305872" z3="1.59810391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.91683383" y3="1.09591068" z3="2.43195449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.512145" y3="0.76755369" z3="0.78264731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.48746114" y3="-0.41816642" z3="2.34749718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.8776393" y3="-1.13802554" z3="1.6010695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.2948174" y3="0.31927636" z3="2.51938164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20473835" y3="-1.15554557" z3="3.65833225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45471126" y3="-1.95196043" z3="3.47879771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11362286" y3="-1.67869869" z3="3.99928369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73957836" y3="-0.25662226" z3="4.7981271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.35662219" y3="0.666168" z3="4.84573195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70220537" y3="0.08909174" z3="4.6423702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86010726" y3="-0.90822098" z3="6.18159676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20259442" y3="-0.84755617" z3="8.61152718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17475629" y3="-1.32506448" z3="8.82635343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.0372556" y3="-0.08170937" z3="9.39951057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12969136" y3="-1.94344924" z3="8.75103397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35647194" y3="-2.72890613" z3="8.00597865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21848921" y3="-2.41452094" z3="9.75088205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29865418" y3="-1.44459263" z3="8.5424844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55041777" y3="-0.70567296" z3="9.33090127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33561851" y3="-0.89797255" z3="7.58333277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.36726023" y3="-2.54182325" z3="8.52067082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34584408" y3="-2.08737565" z3="8.2743417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.13955117" y3="-3.24530394" z3="7.6973152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50128352" y3="-3.32528759" z3="9.82655869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69974004" y3="-2.64492894" z3="10.67631345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.57807588" y3="-3.88473103" z3="10.05908853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.33104406" y3="-4.05482989" z3="9.77663096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5672492" y3="-1.93145214" z3="6.31359325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27993363" y3="-0.19727948" z3="7.25641325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53329043" y3="0.5670111" z3="7.01028964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.92393417" y3="1.25212941" z3="6.24444526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.19971917" y3="1.84318226" z3="5.66288584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.92387823" y3="1.720523" z3="6.1734205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97909237" y3="0.24652214" z3="5.7865704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4550782" y3="1.14959021" z3="7.69556501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44613273" y3="2.16188739" z3="8.1498505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18975793" y3="0.55801908" z3="8.27482051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07116941" y3="0.49801635" z3="7.8477162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04062179" y3="-0.44056527" z3="7.25924429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91191053" y3="0.20468324" z3="8.89699984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92423556" y3="1.41662045" z3="7.4270645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97196274" y3="2.10216311" z3="6.40061389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29232819" y3="1.76445121" z3="8.28401142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2752,.301,1.7566;-1.4362,-.4031,1.5981;-1.9168,1.0959,2.432;-2.5121,.7676,.7826;-3.4875,-.4182,2.3475;-3.8776,-1.138,1.6011;-4.2948,.3193,2.5194;-3.2047,-1.1555,3.6583;-2.4547,-1.952,3.4788;-4.1136,-1.6787,3.9993;-2.7396,-.2566,4.7981;-3.3566,.6662,4.8457;-1.7022,.0891,4.6424;-2.8601,-.9082,6.1816;-2.2026,-.8476,8.6115;-3.1748,-1.3251,8.8264;-2.0373,-.0817,9.3995;-1.1297,-1.9434,8.751;-1.3565,-2.7289,8.006;-1.2185,-2.4145,9.7509;.2987,-1.4446,8.5425;.5504,-.7057,9.3309;.3356,-.898,7.5833;1.3673,-2.5418,8.5207;2.3458,-2.0874,8.2743;1.1396,-3.2453,7.6973;1.5013,-3.3253,9.8266;1.6997,-2.6449,10.6763;.5781,-3.8847,10.0591;2.331,-4.0548,9.7766;-3.5672,-1.9315,6.3136;-2.2799,-.1973,7.2564;-1.5333,.567,7.0103;-6.9239,1.2521,6.2444;-6.1997,1.8432,5.6629;-7.9239,1.7205,6.1734;-6.9791,.2465,5.7866;-6.4551,1.1496,7.6956;-6.4461,2.1619,8.1499;-7.1898,.558,8.2748;-5.0712,.498,7.8477;-5.0406,-.4406,7.2592;-4.9119,.2047,8.897;-3.9242,1.4166,7.4271;-3.972,2.1022,6.4006;-3.2923,1.7645,8.284;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721219369463</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">0.005381524081 0.000685649582 0.021729772540 0.008513907188</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="132">-0.013692108 -0.001196283 0.000099838 0.000130957 0.000340632 0.000740492 0.001097282 0.001512438 0.001718457 0.002269933 0.002481552 0.002950497 0.003662890 0.004734642 0.005525192 0.005673594 0.006108965 0.007910563 0.008390765 0.009888667 0.011476479 0.013644323 0.016690074 0.018244578 0.019314816 0.021884535 0.024341081 0.027168672 0.028333046 0.031848889 0.033489808 0.033819196 0.035896845 0.037426534 0.044238083 0.046268550 0.046324586 0.047947499 0.049674568 0.050323327 0.051856040 0.052486079 0.052544651 0.053972822 0.055987963 0.058023227 0.058196398 0.062094714 0.064586476 0.066228562 0.070143369 0.072162389 0.075322535 0.076414859 0.076953944 0.078451999 0.081610960 0.085246728 0.086341793 0.089878678 0.092698441 0.098813596 0.099820683 0.102004293 0.109984008 0.112282796 0.113158278 0.116364762 0.128318747 0.131265955 0.137062594 0.139885149 0.140267391 0.142754398 0.148224276 0.152878009 0.160275832 0.167595123 0.170503200 0.174336359 0.181506134 0.184531522 0.194471461 0.210357747 0.213962186 0.218017318 0.227088968 0.239906896 0.254453007 0.263181340 0.296066295 0.318547826 0.357411771 0.396506670 0.415081785 0.457404613 0.509595032 0.519966097 0.584553178 0.604853794 0.631883838 0.649742045 0.677363069 0.739600064 0.744636740 0.752473337 0.760464768 0.773268397 0.775633935 0.782071812 0.786562623 0.788761008 0.802040553 0.803257750 0.803970364 0.819204412 0.842156445 0.848761013 0.850746460 0.856636100 0.867284998 0.869207901 0.894324842 0.900851684 0.911382346 0.914776645 0.917838228 0.919752749 0.937562914 0.976026232 1.374133896 1.527974118</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.25942678" y3="0.29464824" z3="1.76125556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.41949395" y3="-0.41003385" z3="1.61250595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.90718136" y3="1.09545176" z3="2.43551375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.4916362" y3="0.75632882" z3="0.78352289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.47549833" y3="-0.42240331" z3="2.34791408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.86245154" y3="-1.1447861" z3="1.60279905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.28334148" y3="0.31616787" z3="2.51209505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.19945016" y3="-1.15465355" z3="3.66328465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4494269" y3="-1.95209789" z3="3.49054219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11018409" y3="-1.67573847" z3="4.00191997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73955669" y3="-0.25147317" z3="4.80189196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3629451" y3="0.66867948" z3="4.84700798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70293891" y3="0.10100478" z3="4.64746597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85899613" y3="-0.90138087" z3="6.18595418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20252952" y3="-0.83656031" z3="8.61588345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17584531" y3="-1.31012471" z3="8.83596884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.03112979" y3="-0.0701579" z3="9.40212716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13335851" y3="-1.93685648" z3="8.75198341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36685912" y3="-2.72190626" z3="8.0082197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.22024789" y3="-2.4069901" z3="9.752664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29662253" y3="-1.44395349" z3="8.53682514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55630876" y3="-0.70736449" z3="9.32543163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33131903" y3="-0.89578561" z3="7.57840978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.36039159" y3="-2.54597273" z3="8.50716823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34027773" y3="-2.09509104" z3="8.25795865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.12624477" y3="-3.24609592" z3="7.68252658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49688432" y3="-3.33387548" z3="9.81007845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69585958" y3="-2.657838" z3="10.66171897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.57672167" y3="-3.89505892" z3="10.04192265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.32645557" y3="-4.06075225" z3="9.75637665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56472844" y3="-1.92571599" z3="6.31922252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28168526" y3="-0.18805398" z3="7.25966278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53667551" y3="0.57770425" z3="7.01330917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.92732892" y3="1.23695185" z3="6.24668251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.20639292" y3="1.82784212" z3="5.6609213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93055268" y3="1.69879323" z3="6.17111376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97809678" y3="0.2277598" z3="5.79820416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.45734501" y3="1.15058921" z3="7.69742112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44803998" y3="2.1644797" z3="8.14184573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19039124" y3="0.56290976" z3="8.28515367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07499115" y3="0.50076196" z3="7.85408862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04380107" y3="-0.44069726" z3="7.273879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9168901" y3="0.2253644" z3="8.91734374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93105853" y3="1.42063335" z3="7.42542406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98372366" y3="2.10095893" z3="6.39539816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29685537" y3="1.77484485" z3="8.27928141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2594,.2946,1.7613;-1.4195,-.41,1.6125;-1.9072,1.0955,2.4355;-2.4916,.7563,.7835;-3.4755,-.4224,2.3479;-3.8625,-1.1448,1.6028;-4.2833,.3162,2.5121;-3.1995,-1.1547,3.6633;-2.4494,-1.9521,3.4905;-4.1102,-1.6757,4.0019;-2.7396,-.2515,4.8019;-3.3629,.6687,4.847;-1.7029,.101,4.6475;-2.859,-.9014,6.186;-2.2025,-.8366,8.6159;-3.1758,-1.3101,8.836;-2.0311,-.0702,9.4021;-1.1334,-1.9369,8.752;-1.3669,-2.7219,8.0082;-1.2202,-2.407,9.7527;.2966,-1.444,8.5368;.5563,-.7074,9.3254;.3313,-.8958,7.5784;1.3604,-2.546,8.5072;2.3403,-2.0951,8.258;1.1262,-3.2461,7.6825;1.4969,-3.3339,9.8101;1.6959,-2.6578,10.6617;.5767,-3.8951,10.0419;2.3265,-4.0608,9.7564;-3.5647,-1.9257,6.3192;-2.2817,-.1881,7.2597;-1.5367,.5777,7.0133;-6.9273,1.237,6.2467;-6.2064,1.8278,5.6609;-7.9306,1.6988,6.1711;-6.9781,.2278,5.7982;-6.4573,1.1506,7.6974;-6.448,2.1645,8.1418;-7.1904,.5629,8.2852;-5.075,.5008,7.8541;-5.0438,-.4407,7.2739;-4.9169,.2254,8.9173;-3.9311,1.4206,7.4254;-3.9837,2.101,6.3954;-3.2969,1.7748,8.2793;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721203373332</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">0.005196271271 0.000915022685 0.023631428412 0.008513123848</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="132">-0.013695355 -0.002301233 0.000100881 0.000136557 0.000346608 0.000763680 0.001124887 0.001525625 0.001726888 0.002290838 0.002481494 0.002953413 0.003753110 0.004737777 0.005531667 0.005696928 0.006109844 0.007976789 0.008425449 0.009907251 0.011503652 0.013647646 0.016702790 0.018245191 0.019320055 0.021883877 0.024340901 0.027169783 0.028343196 0.031849855 0.033490072 0.033824275 0.035906321 0.037432643 0.044238760 0.046268683 0.046325644 0.047948735 0.049672532 0.050323742 0.051931079 0.052505347 0.052559693 0.054188209 0.056035269 0.058060628 0.058200468 0.062118311 0.064859055 0.066292328 0.070143985 0.072180470 0.075587426 0.076446239 0.076969419 0.078488616 0.081609955 0.085625642 0.086545546 0.089879383 0.092720028 0.098814157 0.099822009 0.102045224 0.109985038 0.112297648 0.113191591 0.116727550 0.128320075 0.131271305 0.137090267 0.140085297 0.140682914 0.142757618 0.148263010 0.152878491 0.160312210 0.167987490 0.170726540 0.174515117 0.181527501 0.184542332 0.194473507 0.210428681 0.213963565 0.218194044 0.227319570 0.240005223 0.254544360 0.263225937 0.296072621 0.318650004 0.357436585 0.396573095 0.415171326 0.457468109 0.509596013 0.519971815 0.584645240 0.604864471 0.631920877 0.649954445 0.677376920 0.739599580 0.745071429 0.752485143 0.760506106 0.773298143 0.775634017 0.782073343 0.786589289 0.788762558 0.802057066 0.803390898 0.804219403 0.819218794 0.842161339 0.848794564 0.850750857 0.856656426 0.867623788 0.869999469 0.894326522 0.900857473 0.911434674 0.914782001 0.917890732 0.920318144 0.939269895 0.976036369 1.374158097 1.528011113</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.24332173" y3="0.28583986" z3="1.76544317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40530889" y3="-0.42223051" z3="1.62644343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.89128787" y3="1.08787458" z3="2.43588498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.46800477" y3="0.74126533" z3="0.78304675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.46411274" y3="-0.4237876" z3="2.34908847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.84910983" y3="-1.14716699" z3="1.60435661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.27027748" y3="0.31758915" z3="2.50663755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.19807962" y3="-1.15202533" z3="3.6683178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44939457" y3="-1.95189211" z3="3.50295235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11190917" y3="-1.66877381" z3="4.00291414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74249563" y3="-0.24586822" z3="4.80600384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.36693486" y3="0.67254284" z3="4.84916496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70713128" y3="0.10778201" z3="4.65184614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86174527" y3="-0.89341299" z3="6.19097104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20279109" y3="-0.82627271" z3="8.62013685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17594457" y3="-1.29729414" z3="8.84425309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.02636883" y3="-0.06050615" z3="9.40540249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13657518" y3="-1.92983531" z3="8.75129387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3760827" y3="-2.71348777" z3="8.00829952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.22066689" y3="-2.40009695" z3="9.7520517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29395422" y3="-1.44201858" z3="8.53033146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55981089" y3="-0.70799891" z3="9.31879868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.32625199" y3="-0.8923224" z3="7.57270577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.35325918" y3="-2.54812684" z3="8.49356864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.33361849" y3="-2.10044577" z3="8.24106251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.11266839" y3="-3.24545885" z3="7.66849287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49207026" y3="-3.3398507" z3="9.79391062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70113346" y3="-2.66549631" z3="10.64636969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.56675512" y3="-3.89512292" z3="10.03004745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.31719255" y3="-4.07442474" z3="9.73326923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5643402" y3="-1.91941809" z3="6.32572528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.285987" y3="-0.17673987" z3="7.26462372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54034073" y3="0.5878461" z3="7.01626056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.93047924" y3="1.21986174" z3="6.24713137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.21142097" y3="1.80913994" z3="5.65704532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93619316" y3="1.67674402" z3="6.16415149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97529992" y3="0.20757863" z3="5.80693756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46226309" y3="1.14962788" z3="7.70147564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4578668" y3="2.16837994" z3="8.13665231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19317159" y3="0.56401512" z3="8.29217612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07483748" y3="0.50949972" z3="7.86647545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.03721523" y3="-0.44352797" z3="7.29434212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9155856" y3="0.23025803" z3="8.91577033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93150545" y3="1.42713751" z3="7.43155199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98713823" y3="2.10574783" z3="6.40092358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29949572" y3="1.78532854" z3="8.28357972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2433,.2858,1.7654;-1.4053,-.4222,1.6264;-1.8913,1.0879,2.4359;-2.468,.7413,.783;-3.4641,-.4238,2.3491;-3.8491,-1.1472,1.6044;-4.2703,.3176,2.5066;-3.1981,-1.152,3.6683;-2.4494,-1.9519,3.503;-4.1119,-1.6688,4.0029;-2.7425,-.2459,4.806;-3.3669,.6725,4.8492;-1.7071,.1078,4.6518;-2.8617,-.8934,6.191;-2.2028,-.8263,8.6201;-3.1759,-1.2973,8.8443;-2.0264,-.0605,9.4054;-1.1366,-1.9298,8.7513;-1.3761,-2.7135,8.0083;-1.2207,-2.4001,9.7521;.294,-1.442,8.5303;.5598,-.708,9.3188;.3263,-.8923,7.5727;1.3533,-2.5481,8.4936;2.3336,-2.1004,8.2411;1.1127,-3.2455,7.6685;1.4921,-3.3399,9.7939;1.7011,-2.6655,10.6464;.5668,-3.8951,10.03;2.3172,-4.0744,9.7333;-3.5643,-1.9194,6.3257;-2.286,-.1767,7.2646;-1.5403,.5878,7.0163;-6.9305,1.2199,6.2471;-6.2114,1.8091,5.657;-7.9362,1.6767,6.1642;-6.9753,.2076,5.8069;-6.4623,1.1496,7.7015;-6.4579,2.1684,8.1367;-7.1932,.564,8.2922;-5.0748,.5095,7.8665;-5.0372,-.4435,7.2943;-4.9156,.2303,8.9158;-3.9315,1.4271,7.4316;-3.9871,2.1057,6.4009;-3.2995,1.7853,8.2836;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721166599084</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">0.008485664758 0.001412143153 0.025811177584 0.008513244703</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="132">-0.013743306 -0.004834744 0.000101120 0.000135886 0.000350861 0.000762536 0.001124327 0.001527918 0.001725373 0.002291510 0.002482678 0.002954025 0.003738359 0.004741124 0.005534288 0.005691628 0.006116944 0.007969225 0.008425057 0.009920063 0.011500735 0.013650546 0.016707523 0.018246611 0.019322469 0.021885111 0.024340976 0.027170607 0.028342399 0.031849971 0.033492575 0.033837384 0.035906340 0.037438319 0.044238659 0.046269504 0.046325768 0.047948501 0.049691865 0.050323385 0.051942821 0.052522409 0.052569272 0.054445729 0.056103500 0.058068951 0.058202422 0.062419442 0.065122137 0.066353671 0.070162661 0.072264505 0.076139229 0.076611302 0.077028690 0.078682356 0.081615233 0.086042009 0.087453446 0.089878616 0.092800066 0.098814915 0.099823174 0.102453533 0.109991149 0.112314478 0.113230463 0.117230262 0.128326618 0.131273906 0.137145690 0.140132031 0.142076124 0.142810582 0.148394340 0.152881248 0.160378623 0.168943410 0.171142513 0.175112243 0.181614258 0.184635239 0.194473287 0.210548201 0.213962510 0.218564191 0.227819439 0.240120101 0.254779816 0.263387677 0.296083819 0.318736792 0.357478951 0.396638186 0.415272196 0.457492129 0.509596011 0.520039776 0.584735560 0.604867663 0.631924745 0.650957673 0.677379145 0.739599206 0.746142129 0.752508139 0.760549738 0.773316686 0.775636718 0.782076916 0.786628944 0.788982183 0.802056796 0.803461982 0.804242936 0.819228642 0.842231326 0.848794522 0.850755920 0.856715957 0.867935251 0.873681101 0.894329421 0.900867685 0.911460450 0.914799602 0.917923195 0.921588494 0.941625178 0.976054835 1.374361203 1.528020163</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.22684553" y3="0.27650029" z3="1.76940711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38969618" y3="-0.43489668" z3="1.63727357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.87571681" y3="1.08091124" z3="2.43817666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.44395762" y3="0.72891696" z3="0.78411432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.45404868" y3="-0.42571586" z3="2.35012299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.8377556" y3="-1.15182742" z3="1.60683674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.25828682" y3="0.31976128" z3="2.49932571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.19774306" y3="-1.14884055" z3="3.67449777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44962806" y3="-1.95159001" z3="3.51691326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11526355" y3="-1.66319322" z3="4.00609943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74473707" y3="-0.23986081" z3="4.81088461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.36973808" y3="0.67831257" z3="4.85119258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70941977" y3="0.11329817" z3="4.65689335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86340074" y3="-0.88563961" z3="6.19673198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17560275" y3="-1.28485623" z3="8.8528521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.018823" y3="-0.05166707" z3="9.40882086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13844564" y3="-1.92451801" z3="8.75181591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3837995" y3="-2.70740174" z3="8.00993795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21957003" y3="-2.39425655" z3="9.75305466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29239854" y3="-1.44097873" z3="8.52432073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56506215" y3="-0.70931619" z3="9.31282903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3212764" y3="-0.88977286" z3="7.56751148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.34730716" y3="-2.55076673" z3="8.4800044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.32830614" y3="-2.10625509" z3="8.22443763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.10023693" y3="-3.24480006" z3="7.65417007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48829293" y3="-3.34638234" z3="9.77775679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70721397" y3="-2.67552721" z3="10.63000422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.56121806" y3="-3.89552858" z3="10.01787589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.3076076" y3="-4.08598499" z3="9.71073976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56571697" y3="-1.91163412" z3="6.33288791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28628379" y3="-0.16881051" z3="7.26855954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54229263" y3="0.59708243" z3="7.01953392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.93320963" y3="1.20550557" z3="6.24726791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.21523606" y3="1.79243707" z3="5.65340413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93873096" y3="1.65711788" z3="6.16277574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97320782" y3="0.18697144" z3="5.81562205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46587085" y3="1.14503036" z3="7.69934813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.46753098" y3="2.16706627" z3="8.12734216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19603977" y3="0.56106171" z3="8.29396043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07709493" y3="0.50892615" z3="7.86909008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.03796846" y3="-0.43074373" z3="7.29853527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91902841" y3="0.2521962" z3="8.9415815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93866387" y3="1.4333936" z3="7.43633402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99852486" y3="2.11176066" z3="6.4053128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30366159" y3="1.79231475" z3="8.28723762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2268,.2765,1.7694;-1.3897,-.4349,1.6373;-1.8757,1.0809,2.4382;-2.444,.7289,.7841;-3.454,-.4257,2.3501;-3.8378,-1.1518,1.6068;-4.2583,.3198,2.4993;-3.1977,-1.1488,3.6745;-2.4496,-1.9516,3.5169;-4.1153,-1.6632,4.0061;-2.7447,-.2399,4.8109;-3.3697,.6783,4.8512;-1.7094,.1133,4.6569;-2.8634,-.8856,6.1967;-2.2013,-.8173,8.6245;-3.1756,-1.2849,8.8529;-2.0188,-.0517,9.4088;-1.1384,-1.9245,8.7518;-1.3838,-2.7074,8.0099;-1.2196,-2.3943,9.7531;.2924,-1.441,8.5243;.5651,-.7093,9.3128;.3213,-.8898,7.5675;1.3473,-2.5508,8.48;2.3283,-2.1063,8.2244;1.1002,-3.2448,7.6542;1.4883,-3.3464,9.7778;1.7072,-2.6755,10.63;.5612,-3.8955,10.0179;2.3076,-4.086,9.7107;-3.5657,-1.9116,6.3329;-2.2863,-.1688,7.2686;-1.5423,.5971,7.0195;-6.9332,1.2055,6.2473;-6.2152,1.7924,5.6534;-7.9387,1.6571,6.1628;-6.9732,.187,5.8156;-6.4659,1.145,7.6993;-6.4675,2.1671,8.1273;-7.196,.5611,8.294;-5.0771,.5089,7.8691;-5.038,-.4307,7.2985;-4.919,.2522,8.9416;-3.9387,1.4334,7.4363;-3.9985,2.1118,6.4053;-3.3037,1.7923,8.2872;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721100857443</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">0.012220385899 0.002055627630 0.025327630106 0.008512591333</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="132">-0.014203091 -0.008057893 0.000101683 0.000137289 0.000349057 0.000763357 0.001185105 0.001528023 0.001747817 0.002293795 0.002491400 0.002986787 0.003826040 0.004750072 0.005535415 0.005688018 0.006120491 0.008022376 0.008451379 0.009920068 0.011512785 0.013651809 0.016709908 0.018246736 0.019327191 0.021883790 0.024342892 0.027173244 0.028370109 0.031849978 0.033494440 0.033837031 0.035944525 0.037437931 0.044242172 0.046272977 0.046326031 0.047956380 0.049729244 0.050324513 0.051942639 0.052528344 0.052567422 0.054519701 0.056126625 0.058069832 0.058204308 0.062790360 0.065175931 0.066361566 0.070165752 0.072353948 0.076353546 0.076882562 0.077211533 0.079138461 0.081646121 0.086202214 0.089729157 0.090033477 0.093097147 0.098815273 0.099823345 0.103658845 0.110029254 0.112316408 0.113239809 0.117914718 0.128347378 0.131275055 0.137206580 0.140159268 0.142700421 0.144336616 0.148885958 0.152940907 0.160423182 0.169972223 0.172423861 0.176822564 0.182023906 0.185514596 0.194536944 0.210762639 0.213973535 0.218650453 0.228596896 0.240416210 0.254976941 0.263809337 0.296083161 0.318729445 0.357477640 0.396645372 0.415267333 0.457503890 0.509680615 0.520257527 0.584733755 0.604881947 0.631925088 0.653296764 0.677462589 0.739599639 0.748579693 0.752507200 0.760599015 0.773322460 0.775637009 0.782077592 0.786730913 0.789889745 0.802059303 0.803459761 0.804348906 0.819228948 0.842617436 0.848842667 0.850798189 0.856715045 0.867996812 0.881424555 0.894340469 0.900881750 0.911472065 0.914824480 0.917944929 0.924055540 0.947658479 0.976057344 1.374586064 1.528022550</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.2112888" y3="0.26758748" z3="1.7744532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37570427" y3="-0.4472929" z3="1.65147669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.86245253" y3="1.07580046" z3="2.44110116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.42211366" y3="0.715349" z3="0.7854297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.44428138" y3="-0.42838523" z3="2.35164342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.82726234" y3="-1.15687197" z3="1.61026635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24694047" y3="0.32084639" z3="2.49264044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.1969719" y3="-1.14674714" z3="3.68060206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45268855" y3="-1.9534523" z3="3.53014848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11813261" y3="-1.65501523" z3="4.00946509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74517857" y3="-0.23507238" z3="4.81543736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37333661" y3="0.68213682" z3="4.85643282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71007431" y3="0.12213082" z3="4.66133678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86252891" y3="-0.87912184" z3="6.2015585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20365274" y3="-0.80540549" z3="8.63016243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17788448" y3="-1.27004399" z3="8.86472116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.01411175" y3="-0.04064451" z3="9.41362479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14342975" y3="-1.91639377" z3="8.74964678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.39563594" y3="-2.69724549" z3="8.00754546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.22142938" y3="-2.38776592" z3="9.75030374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28853037" y3="-1.43801151" z3="8.5165094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56799643" y3="-0.70902167" z3="9.30528191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31560588" y3="-0.88473254" z3="7.56083004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.33887562" y3="-2.55208092" z3="8.46528042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.32064356" y3="-2.11093051" z3="8.20641618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.0856174" y3="-3.24351755" z3="7.63912199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48294876" y3="-3.35069781" z3="9.76077129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70285258" y3="-2.68380046" z3="10.61382366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.55909381" y3="-3.90106063" z3="10.00188209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.3014364" y3="-4.08800258" z3="9.69068619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55897783" y3="-1.90938499" z3="6.33903603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29457903" y3="-0.15471886" z3="7.27508337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55033427" y3="0.61057293" z3="7.02515198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9295805" y3="1.19135522" z3="6.24689003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.2116806" y3="1.77651474" z3="5.65267121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93779179" y3="1.64061351" z3="6.15454401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.96706365" y3="0.17553842" z3="5.82116767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46802598" y3="1.1455234" z3="7.70339804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.47117563" y3="2.17162453" z3="8.12280818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19788846" y3="0.56404154" z3="8.2991314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07991507" y3="0.51597839" z3="7.88331731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.03384172" y3="-0.45035989" z3="7.3238629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92653505" y3="0.25152814" z3="8.93717758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9374775" y3="1.43202594" z3="7.43920366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00031407" y3="2.10750554" z3="6.40516968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30728958" y3="1.79956103" z3="8.2906756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2113,.2676,1.7745;-1.3757,-.4473,1.6515;-1.8625,1.0758,2.4411;-2.4221,.7153,.7854;-3.4443,-.4284,2.3516;-3.8273,-1.1569,1.6103;-4.2469,.3208,2.4926;-3.197,-1.1467,3.6806;-2.4527,-1.9535,3.5301;-4.1181,-1.655,4.0095;-2.7452,-.2351,4.8154;-3.3733,.6821,4.8564;-1.7101,.1221,4.6613;-2.8625,-.8791,6.2016;-2.2037,-.8054,8.6302;-3.1779,-1.27,8.8647;-2.0141,-.0406,9.4136;-1.1434,-1.9164,8.7496;-1.3956,-2.6972,8.0075;-1.2214,-2.3878,9.7503;.2885,-1.438,8.5165;.568,-.709,9.3053;.3156,-.8847,7.5608;1.3389,-2.5521,8.4653;2.3206,-2.1109,8.2064;1.0856,-3.2435,7.6391;1.4829,-3.3507,9.7608;1.7029,-2.6838,10.6138;.5591,-3.9011,10.0019;2.3014,-4.088,9.6907;-3.559,-1.9094,6.339;-2.2946,-.1547,7.2751;-1.5503,.6106,7.0252;-6.9296,1.1914,6.2469;-6.2117,1.7765,5.6527;-7.9378,1.6406,6.1545;-6.9671,.1755,5.8212;-6.468,1.1455,7.7034;-6.4712,2.1716,8.1228;-7.1979,.564,8.2991;-5.0799,.516,7.8833;-5.0338,-.4504,7.3239;-4.9265,.2515,8.9372;-3.9375,1.432,7.4392;-4.0003,2.1075,6.4052;-3.3073,1.7996,8.2907;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721101418885</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">0.014322208247 0.002050409430 0.026397579290 0.008512285781</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="132">-0.016233682 -0.005282592 0.000104647 0.000146417 0.000350872 0.000768450 0.001239556 0.001528553 0.001801232 0.002314875 0.002494278 0.002998330 0.003926116 0.004783194 0.005537622 0.005687224 0.006120491 0.008020707 0.008525418 0.009958627 0.011520648 0.013651302 0.016745177 0.018256765 0.019338147 0.021919404 0.024357025 0.027173636 0.028490798 0.031849981 0.033494142 0.033843638 0.036003410 0.037472880 0.044281203 0.046275451 0.046325854 0.047980369 0.049791825 0.050331941 0.051950508 0.052529383 0.052567620 0.054521535 0.056135767 0.058072189 0.058209121 0.062811999 0.065174334 0.066360324 0.070165133 0.072367745 0.076374374 0.076906469 0.077240004 0.079271075 0.081664250 0.086251647 0.089842639 0.091202537 0.093707262 0.098817793 0.099823481 0.105078519 0.110113934 0.112316279 0.113239330 0.118609678 0.128352003 0.131297688 0.137260736 0.140166079 0.142711231 0.145414010 0.149475649 0.153055210 0.160433770 0.170252730 0.173239246 0.177757838 0.182536333 0.189123070 0.195009001 0.211474204 0.214058723 0.218653484 0.229260472 0.240762115 0.255059539 0.264471226 0.296118150 0.318881573 0.357497634 0.396705033 0.415340471 0.457658183 0.509874208 0.520418232 0.584789593 0.604956572 0.631929956 0.655274651 0.677549681 0.739598900 0.751301192 0.752535499 0.760601740 0.773396498 0.775638095 0.782092182 0.786775064 0.790722856 0.802061579 0.803485613 0.804732246 0.819249619 0.844034157 0.849214191 0.850952108 0.856721207 0.868007794 0.889191826 0.894434628 0.900920104 0.911475201 0.914850174 0.917947451 0.926131092 0.958395162 0.976207814 1.374771834 1.528220413</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.19645271" y3="0.25865502" z3="1.77908395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.36539596" y3="-0.46145168" z3="1.66316858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.84481348" y3="1.06607887" z3="2.44298068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.40006594" y3="0.70258527" z3="0.78692873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.43515781" y3="-0.42769295" z3="2.35373225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.81781652" y3="-1.15661825" z3="1.61292617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23413321" y3="0.32589059" z3="2.48874408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.19819417" y3="-1.14252935" z3="3.68593141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45520847" y3="-1.95269783" z3="3.54197396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12302658" y3="-1.64631567" z3="4.0119031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74875073" y3="-0.22869434" z3="4.81993442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37496948" y3="0.68839643" z3="4.85691733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71377337" y3="0.12535148" z3="4.66625908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86738194" y3="-0.87092476" z3="6.20718408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19980178" y3="-0.79862583" z3="8.63375827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17424771" y3="-1.26035685" z3="8.8711778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.00733642" y3="-0.03289262" z3="9.41489098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14295762" y3="-1.91225493" z3="8.75365896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40007322" y3="-2.69416606" z3="8.01483534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21897767" y3="-2.38050984" z3="9.75620514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28939152" y3="-1.43856295" z3="8.51255935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57575749" y3="-0.7109035" z3="9.3000116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31259945" y3="-0.885292" z3="7.55666069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.33571054" y3="-2.55600455" z3="8.45361124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.31753407" y3="-2.11777712" z3="8.19028442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.07535358" y3="-3.24478769" z3="7.62725788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48358983" y3="-3.35828524" z3="9.74640163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71425795" y3="-2.6929387" z3="10.60029066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.55445019" y3="-3.90264777" z3="9.9923384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29770477" y3="-4.10344453" z3="9.66853666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56575505" y3="-1.8983399" z3="6.34518025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29102655" y3="-0.15135574" z3="7.27743982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54852311" y3="0.61550526" z3="7.02583434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.93568115" y3="1.17836173" z3="6.24349838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.22068664" y3="1.76521971" z3="5.64518843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.94742912" y3="1.61840034" z3="6.14415365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.96126098" y3="0.14914085" z3="5.82675963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47515502" y3="1.14369257" z3="7.70103842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48413782" y3="2.16786097" z3="8.11569185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20385221" y3="0.56229098" z3="8.30031323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08280741" y3="0.5187648" z3="7.88653351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.03635394" y3="-0.43234869" z3="7.32914758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92754871" y3="0.26890994" z3="8.95365218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94723676" y3="1.44473835" z3="7.44574914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.01098321" y3="2.12038416" z3="6.41401545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31334571" y3="1.80864824" z3="8.29354554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1965,.2587,1.7791;-1.3654,-.4615,1.6632;-1.8448,1.0661,2.443;-2.4001,.7026,.7869;-3.4352,-.4277,2.3537;-3.8178,-1.1566,1.6129;-4.2341,.3259,2.4887;-3.1982,-1.1425,3.6859;-2.4552,-1.9527,3.542;-4.123,-1.6463,4.0119;-2.7488,-.2287,4.8199;-3.375,.6884,4.8569;-1.7138,.1254,4.6663;-2.8674,-.8709,6.2072;-2.1998,-.7986,8.6338;-3.1742,-1.2604,8.8712;-2.0073,-.0329,9.4149;-1.143,-1.9123,8.7537;-1.4001,-2.6942,8.0148;-1.219,-2.3805,9.7562;.2894,-1.4386,8.5126;.5758,-.7109,9.3;.3126,-.8853,7.5567;1.3357,-2.556,8.4536;2.3175,-2.1178,8.1903;1.0754,-3.2448,7.6273;1.4836,-3.3583,9.7464;1.7143,-2.6929,10.6003;.5545,-3.9026,9.9923;2.2977,-4.1034,9.6685;-3.5658,-1.8983,6.3452;-2.291,-.1514,7.2774;-1.5485,.6155,7.0258;-6.9357,1.1784,6.2435;-6.2207,1.7652,5.6452;-7.9474,1.6184,6.1442;-6.9613,.1491,5.8268;-6.4752,1.1437,7.701;-6.4841,2.1679,8.1157;-7.2039,.5623,8.3003;-5.0828,.5188,7.8865;-5.0364,-.4323,7.3291;-4.9275,.2689,8.9537;-3.9472,1.4447,7.4457;-4.011,2.1204,6.414;-3.3133,1.8086,8.2935;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721163848570</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">0.006414298172 0.001251860919 0.023407523850 0.008511386164</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="132">-0.017039347 -0.002899346 0.000103425 0.000146192 0.000356703 0.000767630 0.001246778 0.001529465 0.001799167 0.002318959 0.002496114 0.002998629 0.003954530 0.004805202 0.005538973 0.005687070 0.006120689 0.008062977 0.008593917 0.010021945 0.011523022 0.013651826 0.016798819 0.018325669 0.019364972 0.022053650 0.024373922 0.027186164 0.028716396 0.031849960 0.033494430 0.033854568 0.036084568 0.037543476 0.044427323 0.046277223 0.046325760 0.048021035 0.049962059 0.050357809 0.051977243 0.052528817 0.052568427 0.054531018 0.056149557 0.058071809 0.058209012 0.063086879 0.065195085 0.066362743 0.070164840 0.072376900 0.076374469 0.076904340 0.077248315 0.079262621 0.081676978 0.086267921 0.089845665 0.091325647 0.093821051 0.098818810 0.099823646 0.105700081 0.110157956 0.112317567 0.113244988 0.118817128 0.128352187 0.131321168 0.137322324 0.140166019 0.142741391 0.145537479 0.149696702 0.153122010 0.160436044 0.170264386 0.173268051 0.177809757 0.182666704 0.191378551 0.195580372 0.212999954 0.214314973 0.218832749 0.229399142 0.240864871 0.255090518 0.265082864 0.296151745 0.319305524 0.357510241 0.397002693 0.415394769 0.457784661 0.509900472 0.520423998 0.584886618 0.604990615 0.631951839 0.655314123 0.677556337 0.739598392 0.752295187 0.752700144 0.760638484 0.773425857 0.775637930 0.782119221 0.786797924 0.790727354 0.802064112 0.803486772 0.804752668 0.819261970 0.846037176 0.850108607 0.852151028 0.856880546 0.868007623 0.891536615 0.894590269 0.900930613 0.911477647 0.914861563 0.917950253 0.926920367 0.962408269 0.976661442 1.374784325 1.528936723</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.18090835" y3="0.24816438" z3="1.78457035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.35137273" y3="-0.47670828" z3="1.67757514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.82931832" y3="1.05948067" z3="2.4457141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.37718852" y3="0.6874676" z3="0.78880993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42661707" y3="-0.42820777" z3="2.35708432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.81143007" y3="-1.15710818" z3="1.61784811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.22102976" y3="0.33134359" z3="2.48572835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.19972378" y3="-1.13936669" z3="3.69350821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46230867" y3="-1.95485486" z3="3.55627549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12935605" y3="-1.63611078" z3="4.01661474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7496963" y3="-0.22395084" z3="4.82561797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37933777" y3="0.69234175" z3="4.86188942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71502655" y3="0.1332766" z3="4.67009026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86497222" y3="-0.8652393" z3="6.21366009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19775526" y3="-0.78831828" z3="8.63998831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.17401274" y3="-1.24485356" z3="8.88370958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.99712487" y3="-0.02136001" z3="9.41886804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14451386" y3="-1.90626285" z3="8.75580259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40904434" y3="-2.68776266" z3="8.01882228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21629946" y3="-2.37304521" z3="9.75915285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28773898" y3="-1.43749881" z3="8.50647736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5819313" y3="-0.71242886" z3="9.29347358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30626883" y3="-0.8824105" z3="7.55166311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.32932848" y3="-2.55868636" z3="8.4388135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.31129219" y3="-2.12372392" z3="8.17065976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.06150519" y3="-3.24452811" z3="7.61255358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4812546" y3="-3.36424001" z3="9.72912836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71990283" y3="-2.70175249" z3="10.58238207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.55234988" y3="-3.90502383" z3="9.97935487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29136081" y3="-4.11165567" z3="9.64512913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56465309" y3="-1.89360187" z3="6.35414925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29039836" y3="-0.1433933" z3="7.28266826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5527702" y3="0.62740641" z3="7.03081679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.93408998" y3="1.16297598" z3="6.2406102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.21759311" y3="1.74864044" z3="5.64393825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.9432211" y3="1.60267552" z3="6.13998753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.96230312" y3="0.14624164" z3="5.82318137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48133243" y3="1.13574472" z3="7.69807878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50060895" y3="2.17121151" z3="8.10368872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21015419" y3="0.55524929" z3="8.29579801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0867079" y3="0.52256648" z3="7.89358909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.02821" y3="-0.44035453" z3="7.34336698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93563493" y3="0.2796775" z3="8.96163862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.95406152" y3="1.45000186" z3="7.45109967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.02071494" y3="2.12284502" z3="6.41644614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3174114" y3="1.8155928" z3="8.29786514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1809,.2482,1.7846;-1.3514,-.4767,1.6776;-1.8293,1.0595,2.4457;-2.3772,.6875,.7888;-3.4266,-.4282,2.3571;-3.8114,-1.1571,1.6178;-4.221,.3313,2.4857;-3.1997,-1.1394,3.6935;-2.4623,-1.9549,3.5563;-4.1294,-1.6361,4.0166;-2.7497,-.224,4.8256;-3.3793,.6923,4.8619;-1.715,.1333,4.6701;-2.865,-.8652,6.2137;-2.1978,-.7883,8.64;-3.174,-1.2449,8.8837;-1.9971,-.0214,9.4189;-1.1445,-1.9063,8.7558;-1.409,-2.6878,8.0188;-1.2163,-2.373,9.7592;.2877,-1.4375,8.5065;.5819,-.7124,9.2935;.3063,-.8824,7.5517;1.3293,-2.5587,8.4388;2.3113,-2.1237,8.1707;1.0615,-3.2445,7.6126;1.4813,-3.3642,9.7291;1.7199,-2.7018,10.5824;.5523,-3.905,9.9794;2.2914,-4.1117,9.6451;-3.5647,-1.8936,6.3541;-2.2904,-.1434,7.2827;-1.5528,.6274,7.0308;-6.9341,1.163,6.2406;-6.2176,1.7486,5.6439;-7.9432,1.6027,6.14;-6.9623,.1462,5.8232;-6.4813,1.1357,7.6981;-6.5006,2.1712,8.1037;-7.2102,.5552,8.2958;-5.0867,.5226,7.8936;-5.0282,-.4404,7.3434;-4.9356,.2797,8.9616;-3.9541,1.45,7.4511;-4.0207,2.1228,6.4164;-3.3174,1.8156,8.2979;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721162366663</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">0.005996484383 0.001186185051 0.025704361445 0.008512644124</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="132">-0.017101199 -0.003729432 0.000122466 0.000145781 0.000348903 0.000784936 0.001266193 0.001534010 0.001812830 0.002320064 0.002495483 0.003078282 0.003954092 0.004807540 0.005555683 0.005686318 0.006121200 0.008114879 0.008669144 0.010068207 0.011524106 0.013654686 0.016834658 0.018490075 0.019379779 0.022230861 0.024372640 0.027193300 0.028991729 0.031849974 0.033495977 0.033852938 0.036161903 0.037549080 0.044474852 0.046284802 0.046325537 0.048060551 0.050118068 0.050444147 0.052021808 0.052529467 0.052568047 0.054583801 0.056190017 0.058072646 0.058209626 0.064518700 0.065187975 0.066563307 0.070168171 0.072413482 0.076376060 0.076912471 0.077308754 0.079306282 0.081677667 0.086266099 0.089849030 0.091324866 0.093826705 0.098818839 0.099823815 0.105999267 0.110164367 0.112317497 0.113247566 0.118872729 0.128352497 0.131343079 0.137368227 0.140171888 0.142816325 0.145531966 0.149721620 0.153117236 0.160438341 0.170265137 0.173340074 0.179614110 0.182827346 0.192106289 0.195772209 0.213981694 0.215330630 0.219355291 0.229408219 0.240862867 0.255102007 0.265267180 0.296152576 0.319510835 0.357510323 0.397262202 0.415392841 0.457799044 0.509924293 0.520441590 0.584922135 0.604994931 0.631982191 0.655375124 0.677560064 0.739607476 0.752476131 0.752911020 0.760711136 0.773425420 0.775653889 0.782123308 0.787017683 0.791875968 0.802065709 0.803505695 0.804835755 0.819264995 0.846868262 0.850519326 0.855480476 0.857676239 0.868007516 0.891925667 0.894641996 0.900942934 0.911477506 0.914864729 0.917951309 0.927117818 0.962837652 0.976785947 1.375123896 1.529287211</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.16778148" y3="0.23708713" z3="1.79120934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.34543095" y3="-0.49527826" z3="1.69121793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.81168786" y3="1.04760651" z3="2.4490481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.35565719" y3="0.67214323" z3="0.79210751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42100641" y3="-0.42666955" z3="2.36137945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.80731078" y3="-1.15741389" z3="1.6235771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.21135723" y3="0.33899043" z3="2.48259761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20517228" y3="-1.13377461" z3="3.70151873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47228206" y3="-1.95463713" z3="3.57084697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13934454" y3="-1.6235454" z3="4.02185021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75308081" y3="-0.21791102" z3="4.83238294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37903637" y3="0.69913351" z3="4.86969686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71844425" y3="0.13573692" z3="4.67479839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86654411" y3="-0.85812806" z3="6.22083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19663881" y3="-0.77731874" z3="8.64671366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.172345" y3="-1.23110326" z3="8.89491858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.99036596" y3="-0.01172584" z3="9.42452742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14667637" y3="-1.8989108" z3="8.75648773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41829612" y3="-2.67869543" z3="8.02037542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21448844" y3="-2.36627073" z3="9.7597465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28595882" y3="-1.43534433" z3="8.49969484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5875005" y3="-0.71265315" z3="9.28610725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30127048" y3="-0.87865054" z3="7.54570725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.32287293" y3="-2.56037356" z3="8.42450398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.30486206" y3="-2.12831765" z3="8.15198125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.0482745" y3="-3.24374599" z3="7.59849659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47890984" y3="-3.36862083" z3="9.71263106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71491954" y3="-2.70910428" z3="10.56663179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.55421787" y3="-3.9134176" z3="9.96276248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29065456" y3="-4.1114944" z3="9.62681433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55894254" y3="-1.89071806" z3="6.36189063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29395811" y3="-0.13167772" z3="7.28995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55743168" y3="0.63995864" z3="7.03649722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9308674" y3="1.15465495" z3="6.23271825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.21343055" y3="1.73986015" z3="5.63933944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.94449635" y3="1.587083" z3="6.12019184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.94262187" y3="0.12053728" z3="5.82526922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48461576" y3="1.13666556" z3="7.69498006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50078978" y3="2.16080931" z3="8.10088409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21437823" y3="0.55536591" z3="8.29367132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09095569" y3="0.52286815" z3="7.89774394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0308626" y3="-0.43572645" z3="7.35041347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94528304" y3="0.28062919" z3="8.96375398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9566914" y3="1.45020453" z3="7.45713423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.02044043" y3="2.12545783" z3="6.42543866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32469749" y3="1.81689128" z3="8.30685061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1678,.2371,1.7912;-1.3454,-.4953,1.6912;-1.8117,1.0476,2.449;-2.3557,.6721,.7921;-3.421,-.4267,2.3614;-3.8073,-1.1574,1.6236;-4.2114,.339,2.4826;-3.2052,-1.1338,3.7015;-2.4723,-1.9546,3.5708;-4.1393,-1.6235,4.0219;-2.7531,-.2179,4.8324;-3.379,.6991,4.8697;-1.7184,.1357,4.6748;-2.8665,-.8581,6.2208;-2.1966,-.7773,8.6467;-3.1723,-1.2311,8.8949;-1.9904,-.0117,9.4245;-1.1467,-1.8989,8.7565;-1.4183,-2.6787,8.0204;-1.2145,-2.3663,9.7597;.286,-1.4353,8.4997;.5875,-.7127,9.2861;.3013,-.8787,7.5457;1.3229,-2.5604,8.4245;2.3049,-2.1283,8.152;1.0483,-3.2437,7.5985;1.4789,-3.3686,9.7126;1.7149,-2.7091,10.5666;.5542,-3.9134,9.9628;2.2907,-4.1115,9.6268;-3.5589,-1.8907,6.3619;-2.294,-.1317,7.29;-1.5574,.64,7.0365;-6.9309,1.1547,6.2327;-6.2134,1.7399,5.6393;-7.9445,1.5871,6.1202;-6.9426,.1205,5.8253;-6.4846,1.1367,7.695;-6.5008,2.1608,8.1009;-7.2144,.5554,8.2937;-5.091,.5229,7.8977;-5.0309,-.4357,7.3504;-4.9453,.2806,8.9638;-3.9567,1.4502,7.4571;-4.0204,2.1255,6.4254;-3.3247,1.8169,8.3069;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721137971836</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">0.010634482910 0.001456538348 0.024391769566 0.008513021097</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="132">-0.017726429 -0.004211289 0.000124713 0.000166399 0.000346065 0.000815748 0.001324669 0.001533850 0.001868097 0.002326490 0.002496171 0.003221191 0.004127918 0.004871609 0.005585541 0.005684761 0.006123040 0.008122259 0.008666459 0.010079444 0.011528715 0.013659280 0.016862762 0.018653529 0.019395494 0.022379442 0.024372708 0.027198179 0.029213102 0.031850592 0.033507418 0.033853472 0.036192245 0.037549586 0.044482399 0.046294133 0.046330003 0.048081378 0.050163684 0.050536384 0.052054228 0.052530816 0.052568529 0.054651093 0.056199680 0.058074820 0.058209889 0.065045106 0.065408424 0.067363719 0.070178216 0.072462473 0.076377222 0.076913933 0.077370003 0.079402082 0.081683794 0.086278280 0.089858534 0.091331528 0.093830774 0.098820927 0.099823980 0.106336267 0.110166183 0.112318450 0.113251116 0.118876751 0.128355189 0.131358917 0.137397952 0.140174831 0.143025916 0.145551734 0.149775654 0.153121076 0.160439253 0.170289460 0.173508657 0.181339224 0.183959711 0.193038111 0.195860461 0.214239246 0.216785291 0.221317783 0.229406388 0.241007447 0.255096593 0.265279939 0.296217661 0.319525834 0.357537470 0.397338173 0.415579368 0.457838800 0.509992520 0.520466806 0.584922642 0.605171730 0.632018240 0.655410148 0.677613877 0.739616737 0.752594019 0.753338913 0.760720269 0.773475563 0.775661700 0.782128709 0.787211614 0.794124529 0.802109265 0.803558373 0.805124462 0.819305800 0.847219800 0.850621205 0.856417281 0.863884923 0.868007621 0.892148436 0.894641708 0.900944916 0.911480678 0.914865587 0.917950819 0.927261519 0.963289911 0.976804458 1.376165909 1.529333497</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.15648029" y3="0.22737645" z3="1.79704868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.33768287" y3="-0.51101721" z3="1.703043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.79679591" y3="1.03926797" z3="2.45273018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.33852638" y3="0.65995595" z3="0.79588296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.41668211" y3="-0.42427094" z3="2.36623555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.80782442" y3="-1.15293341" z3="1.63023357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.19982095" y3="0.34851946" z3="2.48282839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21026342" y3="-1.12843339" z3="3.70936044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48350194" y3="-1.95529844" z3="3.58360876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14927487" y3="-1.60966023" z3="4.02824711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75401603" y3="-0.21216682" z3="4.8384126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37942422" y3="0.70646558" z3="4.8746894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71839133" y3="0.13932118" z3="4.67901656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86588748" y3="-0.85163451" z3="6.22731089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19334648" y3="-0.77153638" z3="8.65178596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.16923567" y3="-1.22268448" z3="8.90363676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.9832774" y3="-0.0055807" z3="9.42794917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14588511" y3="-1.89482717" z3="8.75994464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42224488" y3="-2.67504548" z3="8.02663221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.2106846" y3="-2.36019441" z3="9.76452517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28629725" y3="-1.43463452" z3="8.49517145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.59455054" y3="-0.71329762" z3="9.2800385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29745204" y3="-0.87780176" z3="7.54119687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.31922409" y3="-2.56245547" z3="8.41257638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.30135697" y3="-2.13349052" z3="8.13529691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.03738011" y3="-3.24343183" z3="7.58692688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47887371" y3="-3.37364401" z3="9.69825118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73201831" y3="-2.71452065" z3="10.55247183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.54577614" y3="-3.90839266" z3="9.95601839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28361981" y3="-4.12903246" z3="9.60242256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55996876" y3="-1.88304278" z3="6.36904956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29231803" y3="-0.12766624" z3="7.29431921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55827458" y3="0.64633196" z3="7.04058053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.92764593" y3="1.13630205" z3="6.22503903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.21283887" y3="1.72727056" z3="5.62818883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.94353671" y3="1.56370016" z3="6.10451347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.93986462" y3="0.11299389" z3="5.8182629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4892262" y3="1.12818918" z3="7.68904698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51983563" y3="2.16866191" z3="8.08428835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22017934" y3="0.54867671" z3="8.28474536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0931492" y3="0.5264082" z3="7.9041689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.02435039" y3="-0.44207953" z3="7.36491336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95079253" y3="0.29520573" z3="8.97675574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96202352" y3="1.45861513" z3="7.46476026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.02798951" y3="2.13401561" z3="6.43208085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3292776" y3="1.82195218" z3="8.31368197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1565,.2274,1.797;-1.3377,-.511,1.703;-1.7968,1.0393,2.4527;-2.3385,.66,.7959;-3.4167,-.4243,2.3662;-3.8078,-1.1529,1.6302;-4.1998,.3485,2.4828;-3.2103,-1.1284,3.7094;-2.4835,-1.9553,3.5836;-4.1493,-1.6097,4.0282;-2.754,-.2122,4.8384;-3.3794,.7065,4.8747;-1.7184,.1393,4.679;-2.8659,-.8516,6.2273;-2.1933,-.7715,8.6518;-3.1692,-1.2227,8.9036;-1.9833,-.0056,9.4279;-1.1459,-1.8948,8.7599;-1.4222,-2.675,8.0266;-1.2107,-2.3602,9.7645;.2863,-1.4346,8.4952;.5946,-.7133,9.28;.2975,-.8778,7.5412;1.3192,-2.5625,8.4126;2.3014,-2.1335,8.1353;1.0374,-3.2434,7.5869;1.4789,-3.3736,9.6983;1.732,-2.7145,10.5525;.5458,-3.9084,9.956;2.2836,-4.129,9.6024;-3.56,-1.883,6.369;-2.2923,-.1277,7.2943;-1.5583,.6463,7.0406;-6.9276,1.1363,6.225;-6.2128,1.7273,5.6282;-7.9435,1.5637,6.1045;-6.9399,.113,5.8183;-6.4892,1.1282,7.689;-6.5198,2.1687,8.0843;-7.2202,.5487,8.2847;-5.0931,.5264,7.9042;-5.0244,-.4421,7.3649;-4.9508,.2952,8.9768;-3.962,1.4586,7.4648;-4.028,2.134,6.4321;-3.3293,1.822,8.3137;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721150507606</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">0.009022882045 0.001352979312 0.019832465574 0.008511793890</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="132">-0.018522539 -0.003367733 0.000121474 0.000159945 0.000362084 0.000870315 0.001367736 0.001556209 0.001932369 0.002334682 0.002498273 0.003303649 0.004368224 0.005013448 0.005587440 0.005699268 0.006145671 0.008135726 0.008680673 0.010084264 0.011554389 0.013679586 0.016860457 0.018686669 0.019406128 0.022398821 0.024374602 0.027197923 0.029224310 0.031858044 0.033520622 0.033853172 0.036191186 0.037549636 0.044603406 0.046294854 0.046336203 0.048079244 0.050178554 0.050599469 0.052067535 0.052530958 0.052570247 0.054710175 0.056198876 0.058075003 0.058209764 0.065035976 0.065436277 0.067629588 0.070204318 0.072497522 0.076379912 0.076918789 0.077410215 0.079479562 0.081684882 0.086337869 0.089879272 0.091382805 0.093836949 0.098822743 0.099824069 0.106761938 0.110174953 0.112320588 0.113250659 0.118882127 0.128359525 0.131363640 0.137412134 0.140181028 0.143317496 0.145553323 0.149853575 0.153139122 0.160438658 0.170318107 0.173662283 0.181680516 0.185576591 0.194187312 0.195950829 0.214350984 0.217650758 0.224060735 0.229419335 0.241382988 0.255095994 0.265286233 0.296478150 0.319564514 0.357647081 0.397482410 0.416317423 0.457968454 0.509991284 0.521062121 0.585046309 0.605458686 0.632021239 0.655414476 0.677652587 0.739615763 0.752655017 0.753773467 0.760722229 0.773567466 0.775671553 0.782155436 0.787324089 0.796372529 0.802408306 0.803655814 0.805346090 0.819401926 0.847388522 0.850655576 0.856572111 0.867999405 0.870190840 0.893089931 0.894649163 0.900945853 0.911493242 0.914866215 0.917950170 0.927277335 0.963577132 0.976855573 1.376618553 1.529371029</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.14671888" y3="0.21647488" z3="1.80228921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.33646673" y3="-0.53084967" z3="1.71355049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.77983754" y3="1.02731556" z3="2.45420732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.3227188" y3="0.64559341" z3="0.7983382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.41396501" y3="-0.42039415" z3="2.37272993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.81140863" y3="-1.14777815" z3="1.63859331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.18961847" y3="0.36042461" z3="2.48650421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21559591" y3="-1.1233939" z3="3.71779103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49516046" y3="-1.95630747" z3="3.5956635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.15879917" y3="-1.59732446" z3="4.03598035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75508256" y3="-0.20767782" z3="4.84532997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37761075" y3="0.71267672" z3="4.88329387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71877863" y3="0.1413937" z3="4.68389553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86561418" y3="-0.84592159" z3="6.23461143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19226659" y3="-0.75968877" z3="8.65954027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.16954506" y3="-1.2062359" z3="8.91945862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.97293129" y3="0.00723714" z3="9.43357817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14801442" y3="-1.88772034" z3="8.76108264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43229058" y3="-2.6679022" z3="8.02979309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20825807" y3="-2.3519244" z3="9.76646412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28468868" y3="-1.43280984" z3="8.48782224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.60039414" y3="-0.71291286" z3="9.27141089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29238" y3="-0.87518849" z3="7.53431428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.31315363" y3="-2.56449774" z3="8.39883661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.29521111" y3="-2.13823909" z3="8.11775355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.02548698" y3="-3.24330243" z3="7.57370179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47600537" y3="-3.37761732" z3="9.68304768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.72448778" y3="-2.72187841" z3="10.53623775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.5501498" y3="-3.91673975" z3="9.94010648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28186904" y3="-4.12516923" z3="9.58760312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55330269" y3="-1.88146225" z3="6.37816432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29689509" y3="-0.11514475" z3="7.3024746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56354234" y3="0.65874109" z3="7.04688508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.92228191" y3="1.12862481" z3="6.21317904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.20126683" y3="1.71462574" z3="5.6261816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93281566" y3="1.55264781" z3="6.09301415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.92359408" y3="0.09749875" z3="5.81061958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4941939" y3="1.12388494" z3="7.67912696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52567776" y3="2.1540606" z3="8.07612068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22683718" y3="0.54191276" z3="8.27346381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09651299" y3="0.52448493" z3="7.90747572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0225925" y3="-0.43971314" z3="7.37060107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96220649" y3="0.29539436" z3="8.97962314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96296004" y3="1.45618445" z3="7.4719896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.0279766" y3="2.13480224" z3="6.44099952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33445758" y3="1.82427183" z3="8.32443975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1467,.2165,1.8023;-1.3365,-.5308,1.7136;-1.7798,1.0273,2.4542;-2.3227,.6456,.7983;-3.414,-.4204,2.3727;-3.8114,-1.1478,1.6386;-4.1896,.3604,2.4865;-3.2156,-1.1234,3.7178;-2.4952,-1.9563,3.5957;-4.1588,-1.5973,4.036;-2.7551,-.2077,4.8453;-3.3776,.7127,4.8833;-1.7188,.1414,4.6839;-2.8656,-.8459,6.2346;-2.1923,-.7597,8.6595;-3.1695,-1.2062,8.9195;-1.9729,.0072,9.4336;-1.148,-1.8877,8.7611;-1.4323,-2.6679,8.0298;-1.2083,-2.3519,9.7665;.2847,-1.4328,8.4878;.6004,-.7129,9.2714;.2924,-.8752,7.5343;1.3132,-2.5645,8.3988;2.2952,-2.1382,8.1178;1.0255,-3.2433,7.5737;1.476,-3.3776,9.683;1.7245,-2.7219,10.5362;.5501,-3.9167,9.9401;2.2819,-4.1252,9.5876;-3.5533,-1.8815,6.3782;-2.2969,-.1151,7.3025;-1.5635,.6587,7.0469;-6.9223,1.1286,6.2132;-6.2013,1.7146,5.6262;-7.9328,1.5526,6.093;-6.9236,.0975,5.8106;-6.4942,1.1239,7.6791;-6.5257,2.1541,8.0761;-7.2268,.5419,8.2735;-5.0965,.5245,7.9075;-5.0226,-.4397,7.3706;-4.9622,.2954,8.9796;-3.963,1.4562,7.472;-4.028,2.1348,6.441;-3.3345,1.8243,8.3244;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721161382451</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">0.005158276091 0.001125650991 0.034437298163 0.008512598349</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="132">-0.018922310 -0.002970054 0.000141331 0.000177934 0.000359060 0.000878459 0.001373096 0.001570831 0.001970853 0.002344878 0.002497975 0.003303271 0.004474500 0.005157952 0.005589996 0.005694482 0.006179395 0.008239117 0.008815763 0.010083603 0.011572513 0.013703542 0.016862120 0.018684509 0.019406025 0.022404881 0.024381745 0.027198589 0.029257613 0.031867496 0.033522340 0.033854973 0.036201288 0.037550252 0.044798265 0.046297144 0.046345528 0.048092379 0.050180976 0.050607847 0.052068156 0.052530775 0.052573011 0.054704238 0.056246777 0.058075828 0.058210245 0.065426049 0.065698181 0.067621775 0.070206523 0.072494983 0.076381017 0.076918749 0.077409238 0.079490996 0.081687634 0.086484118 0.089920809 0.091472492 0.093836472 0.098823364 0.099824491 0.107226603 0.110212450 0.112323011 0.113254260 0.118923192 0.128361694 0.131363588 0.137414830 0.140184018 0.143620113 0.145561084 0.149924496 0.153158590 0.160447421 0.170359161 0.173715007 0.181697522 0.186120098 0.194824296 0.196085863 0.214408675 0.217861198 0.225873766 0.229481058 0.241526161 0.255111107 0.265289474 0.296852791 0.319678033 0.357707152 0.398410022 0.417269730 0.458067420 0.510243608 0.523303782 0.585242936 0.605618671 0.632025886 0.655638051 0.677684106 0.739644724 0.752678608 0.754101890 0.760731034 0.773654274 0.775671687 0.782182106 0.787325579 0.797383016 0.803069191 0.803902211 0.805341867 0.819463685 0.847452926 0.850658239 0.856576879 0.867999422 0.871996848 0.894468246 0.895260142 0.900960432 0.911507518 0.914878318 0.917951934 0.927276706 0.963721916 0.976948391 1.376706952 1.529400681</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.14123966" y3="0.20767875" z3="1.80796178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.33695941" y3="-0.54718697" z3="1.7219512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.76694218" y3="1.01781499" z3="2.45726623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.31226067" y3="0.63481909" z3="0.80271003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.41502935" y3="-0.41525879" z3="2.3789189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.81797677" y3="-1.14266206" z3="1.6465791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.1846699" y3="0.37306253" z3="2.48845933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22464787" y3="-1.11505984" z3="3.72666776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51231288" y3="-1.95513748" z3="3.60770128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17243096" y3="-1.57921304" z3="4.04501771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75506303" y3="-0.20172753" z3="4.85212582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37031987" y3="0.72269092" z3="4.89140329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71710511" y3="0.13863126" z3="4.68708589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86457724" y3="-0.83951768" z3="6.24166084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18888728" y3="-0.75282224" z3="8.66577335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.16428174" y3="-1.19829244" z3="8.92770896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.96761945" y3="0.01252571" z3="9.43861218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14681655" y3="-1.88235463" z3="8.76469957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43583637" y3="-2.6621146" z3="8.03578661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20334111" y3="-2.34560059" z3="9.77061489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28546952" y3="-1.43182486" z3="8.48398553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.60767758" y3="-0.71321568" z3="9.26578953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28958341" y3="-0.87440939" z3="7.53030318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.30984187" y3="-2.56674836" z3="8.38886178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.29224664" y3="-2.14371969" z3="8.10339715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.01580522" y3="-3.24380377" z3="7.56422236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47634553" y3="-3.3822335" z3="9.67098659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73343777" y3="-2.72761681" z3="10.52541386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.54689553" y3="-3.91791433" z3="9.93222209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27957596" y3="-4.1358691" z3="9.56895797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5502795" y3="-1.8758845" z3="6.38477128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29689806" y3="-0.10850281" z3="7.30878672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56536982" y3="0.66706155" z3="7.05260338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.91258012" y3="1.11290142" z3="6.20298368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.19627113" y3="1.70783295" z3="5.61202132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93723164" y3="1.52660701" z3="6.05857685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.90447171" y3="0.08215383" z3="5.80393768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4951344" y3="1.11884348" z3="7.67396303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53695365" y3="2.15725408" z3="8.063364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23050334" y3="0.53651432" z3="8.26141839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10006169" y3="0.52705289" z3="7.91080976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.02046951" y3="-0.44427754" z3="7.38057423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97139917" y3="0.30312905" z3="8.98491144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96545136" y3="1.46020337" z3="7.47979956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.0282274" y3="2.14214455" z3="6.45135903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34122792" y3="1.82450274" z3="8.33516313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1412,.2077,1.808;-1.337,-.5472,1.722;-1.7669,1.0178,2.4573;-2.3123,.6348,.8027;-3.415,-.4153,2.3789;-3.818,-1.1427,1.6466;-4.1847,.3731,2.4885;-3.2246,-1.1151,3.7267;-2.5123,-1.9551,3.6077;-4.1724,-1.5792,4.045;-2.7551,-.2017,4.8521;-3.3703,.7227,4.8914;-1.7171,.1386,4.6871;-2.8646,-.8395,6.2417;-2.1889,-.7528,8.6658;-3.1643,-1.1983,8.9277;-1.9676,.0125,9.4386;-1.1468,-1.8824,8.7647;-1.4358,-2.6621,8.0358;-1.2033,-2.3456,9.7706;.2855,-1.4318,8.484;.6077,-.7132,9.2658;.2896,-.8744,7.5303;1.3098,-2.5667,8.3889;2.2922,-2.1437,8.1034;1.0158,-3.2438,7.5642;1.4763,-3.3822,9.671;1.7334,-2.7276,10.5254;.5469,-3.9179,9.9322;2.2796,-4.1359,9.569;-3.5503,-1.8759,6.3848;-2.2969,-.1085,7.3088;-1.5654,.6671,7.0526;-6.9126,1.1129,6.203;-6.1963,1.7078,5.612;-7.9372,1.5266,6.0586;-6.9045,.0822,5.8039;-6.4951,1.1188,7.674;-6.537,2.1573,8.0634;-7.2305,.5365,8.2614;-5.1001,.5271,7.9108;-5.0205,-.4443,7.3806;-4.9714,.3031,8.9849;-3.9655,1.4602,7.4798;-4.0282,2.1421,6.4514;-3.3412,1.8245,8.3352;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721152439319</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">0.006967076442 0.001251254345 0.020288866687 0.008511276647</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="132">-0.018996066 -0.003934806 0.000135939 0.000164642 0.000357472 0.000883366 0.001399975 0.001589733 0.001975244 0.002342728 0.002512381 0.003321003 0.004465331 0.005145729 0.005617731 0.005722168 0.006176901 0.008278704 0.008946478 0.010084756 0.011579583 0.013747155 0.016874405 0.018707551 0.019408404 0.022518272 0.024399139 0.027208458 0.029515970 0.031870910 0.033522541 0.033856779 0.036223942 0.037553910 0.044897783 0.046301390 0.046349063 0.048122015 0.050181177 0.050607436 0.052072115 0.052530127 0.052578295 0.054701457 0.056289753 0.058083088 0.058209675 0.065424153 0.066616336 0.068719051 0.070207928 0.072541296 0.076382121 0.076918427 0.077422224 0.079490261 0.081687841 0.086740864 0.090002341 0.091527633 0.093881090 0.098823325 0.099827015 0.107902604 0.110329002 0.112322799 0.113269759 0.119176857 0.128362868 0.131363884 0.137418483 0.140186443 0.143895498 0.145592079 0.149956726 0.153213997 0.160476772 0.170377305 0.173722357 0.181737819 0.186348157 0.194953986 0.196229375 0.214406856 0.217980547 0.226577257 0.229626293 0.241555357 0.255108199 0.265283392 0.296970241 0.319786686 0.357705765 0.400409016 0.417972045 0.458069954 0.511029549 0.527138368 0.585406653 0.605621873 0.632068599 0.656083655 0.677686617 0.739682341 0.752680517 0.754122436 0.760733317 0.773660510 0.775674918 0.782182375 0.787331130 0.798100103 0.803440906 0.804449743 0.805911795 0.819478854 0.847488786 0.850675149 0.856585001 0.868001280 0.872188469 0.894518151 0.898176404 0.900966688 0.911521268 0.914880004 0.917952808 0.927494001 0.963736311 0.976960650 1.376735119 1.529416829</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.13780193" y3="0.19968851" z3="1.81213569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.34244087" y3="-0.56389839" z3="1.72727689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.75448012" y3="1.00693241" z3="2.45935274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.30563435" y3="0.62643754" z3="0.80614399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.41727799" y3="-0.4085163" z3="2.38649209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.83034742" y3="-1.13049037" z3="1.65637167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.17632971" y3="0.3883176" z3="2.49705246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23155882" y3="-1.10877397" z3="3.73450005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52574741" y3="-1.95471174" z3="3.61624416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18287453" y3="-1.56503734" z3="4.05410449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75406044" y3="-0.1968074" z3="4.85829899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3657646" y3="0.73114608" z3="4.89949486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71414216" y3="0.1393749" z3="4.69080584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86275114" y3="-0.8339068" z3="6.24794346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18692371" y3="-0.74452991" z3="8.67209194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.16376343" y3="-1.18678044" z3="8.93946324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.95976032" y3="0.02173153" z3="9.44364443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14684181" y3="-1.87659811" z3="8.76775247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44095879" y3="-2.65658455" z3="8.04096099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20062806" y3="-2.33832657" z3="9.77457052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28564592" y3="-1.43029852" z3="8.48108202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.61412913" y3="-0.71336498" z3="9.26185871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28737853" y3="-0.8719459" z3="7.52802898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.30569577" y3="-2.56878667" z3="8.37996813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.28812127" y3="-2.14889491" z3="8.09004994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.00499712" y3="-3.24385732" z3="7.55606917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4760888" y3="-3.38660285" z3="9.66016045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7498886" y3="-2.73387637" z3="10.51277957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.54162212" y3="-3.91193713" z3="9.93009805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27083058" y3="-4.14969853" z3="9.54879619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54586214" y3="-1.87217273" z3="6.39221989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29818701" y3="-0.09973214" z3="7.31545378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56784633" y3="0.67662912" z3="7.05863864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.90778929" y3="1.09976092" z3="6.18318466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.18637455" y3="1.69241882" z3="5.60386817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.916957" y3="1.51131479" z3="6.05045593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.89180491" y3="0.06639994" z3="5.78823234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50010366" y3="1.11264834" z3="7.65688261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54595622" y3="2.1476961" z3="8.04307514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23669708" y3="0.52998113" z3="8.24761514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10178783" y3="0.52482938" z3="7.91459444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.01457774" y3="-0.4481148" z3="7.39066737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98231364" y3="0.30876812" z3="8.99274251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96662877" y3="1.45995922" z3="7.48596735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.02992437" y3="2.14337858" z3="6.45692099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34546851" y3="1.82728794" z3="8.34377711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1378,.1997,1.8121;-1.3424,-.5639,1.7273;-1.7545,1.0069,2.4594;-2.3056,.6264,.8061;-3.4173,-.4085,2.3865;-3.8303,-1.1305,1.6564;-4.1763,.3883,2.4971;-3.2316,-1.1088,3.7345;-2.5257,-1.9547,3.6162;-4.1829,-1.565,4.0541;-2.7541,-.1968,4.8583;-3.3658,.7311,4.8995;-1.7141,.1394,4.6908;-2.8628,-.8339,6.2479;-2.1869,-.7445,8.6721;-3.1638,-1.1868,8.9395;-1.9598,.0217,9.4436;-1.1468,-1.8766,8.7678;-1.441,-2.6566,8.041;-1.2006,-2.3383,9.7746;.2856,-1.4303,8.4811;.6141,-.7134,9.2619;.2874,-.8719,7.528;1.3057,-2.5688,8.38;2.2881,-2.1489,8.09;1.005,-3.2439,7.5561;1.4761,-3.3866,9.6602;1.7499,-2.7339,10.5128;.5416,-3.9119,9.9301;2.2708,-4.1497,9.5488;-3.5459,-1.8722,6.3922;-2.2982,-.0997,7.3155;-1.5678,.6766,7.0586;-6.9078,1.0998,6.1832;-6.1864,1.6924,5.6039;-7.917,1.5113,6.0505;-6.8918,.0664,5.7882;-6.5001,1.1126,7.6569;-6.546,2.1477,8.0431;-7.2367,.53,8.2476;-5.1018,.5248,7.9146;-5.0146,-.4481,7.3907;-4.9823,.3088,8.9927;-3.9666,1.46,7.486;-4.0299,2.1434,6.4569;-3.3455,1.8273,8.3438;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721124083893</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">0.009198125523 0.001621504819 0.034402278196 0.008512375563</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="132">-0.019209579 -0.005959195 0.000141579 0.000161948 0.000357724 0.000893532 0.001451261 0.001589956 0.002020855 0.002346221 0.002541887 0.003496624 0.004598398 0.005401471 0.005622174 0.005933477 0.006329762 0.008274989 0.008971379 0.010084794 0.011583908 0.013751562 0.016892487 0.018745808 0.019412916 0.022664037 0.024434099 0.027232715 0.029878865 0.031870350 0.033529166 0.033858649 0.036229684 0.037561088 0.044928415 0.046304582 0.046348646 0.048140798 0.050187540 0.050638723 0.052107564 0.052530908 0.052577422 0.054708109 0.056298383 0.058090183 0.058209109 0.065424920 0.066806680 0.070122771 0.070230358 0.072731260 0.076383026 0.076919073 0.077447994 0.079491724 0.081688415 0.087138800 0.090211429 0.091536310 0.094222152 0.098823560 0.099841206 0.108544742 0.110545060 0.112331777 0.113295202 0.119884687 0.128368699 0.131363834 0.137450947 0.140189213 0.144222543 0.145920040 0.149990513 0.153416845 0.160534638 0.170378676 0.173727728 0.182048551 0.186689598 0.194953598 0.196280166 0.214469622 0.217979471 0.227520588 0.230234227 0.241563389 0.255128747 0.265471653 0.296975327 0.319780265 0.357894668 0.403567198 0.418264643 0.458196214 0.512315712 0.533179067 0.585406018 0.605722961 0.632108717 0.656552287 0.677687778 0.739704250 0.752726523 0.754252744 0.760765540 0.773701572 0.775694123 0.782271473 0.787372422 0.799735097 0.803560129 0.804651707 0.807414617 0.819478421 0.847533910 0.850682556 0.856587708 0.868005263 0.872194821 0.894517625 0.900962467 0.902152721 0.911529775 0.914887720 0.917953691 0.928007487 0.963739846 0.976992637 1.376758702 1.529479291</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.13578212" y3="0.19232271" z3="1.81550107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.3489003" y3="-0.58036295" z3="1.73010304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.7415865" y3="0.99666109" z3="2.459988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.30133883" y3="0.61898152" z3="0.80897417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42055007" y3="-0.40086388" z3="2.39386929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.84264567" y3="-1.12088027" z3="1.66542863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.17159437" y3="0.40443393" z3="2.50482914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23980147" y3="-1.10106456" z3="3.74261673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54256872" y3="-1.95387356" z3="3.62500809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19500136" y3="-1.54810639" z3="4.06338779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75328672" y3="-0.19219472" z3="4.864751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.35818625" y3="0.73952251" z3="4.90616746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71179482" y3="0.13607051" z3="4.69393974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86147895" y3="-0.82850692" z3="6.2551945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18167978" y3="-0.73641996" z3="8.67904927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.15974353" y3="-1.17367768" z3="8.95200952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.94806044" y3="0.03193486" z3="9.44714672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14579233" y3="-1.87295929" z3="8.77373011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44617723" y3="-2.65443495" z3="8.05043158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19694743" y3="-2.33129897" z3="9.78238999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28710388" y3="-1.43163953" z3="8.47870097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62243237" y3="-0.71584058" z3="9.25797827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28516539" y3="-0.87320248" z3="7.52560078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.30305916" y3="-2.57292856" z3="8.37154804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.28501466" y3="-2.15523889" z3="8.07776223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.99705271" y3="-3.24605876" z3="7.5483762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4764296" y3="-3.39216652" z3="9.65036811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74292103" y3="-2.74319299" z3="10.50133806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.55033034" y3="-3.92287858" z3="9.91907129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27244976" y3="-4.14637976" z3="9.5413753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54433132" y3="-1.8663084" z3="6.39985361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29416944" y3="-0.09551478" z3="7.32065828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56672705" y3="0.68335213" z3="7.06255532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.89572612" y3="1.0856314" z3="6.17666506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.17666584" y3="1.68265488" z3="5.59032008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.92329897" y3="1.48889889" z3="6.01605365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.87409116" y3="0.05507287" z3="5.7820932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50171586" y3="1.10261174" z3="7.65103609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.55984085" y3="2.14402386" z3="8.03158143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24184203" y3="0.51840085" z3="8.22897738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10391319" y3="0.52729464" z3="7.91454946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.01029256" y3="-0.44485745" z3="7.39347707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98804187" y3="0.31348686" z3="8.99109253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.97075683" y3="1.46709791" z3="7.49309306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.0310221" y3="2.15307649" z3="6.46719109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35057563" y3="1.82977795" z3="8.35205584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1358,.1923,1.8155;-1.3489,-.5804,1.7301;-1.7416,.9967,2.46;-2.3013,.619,.809;-3.4206,-.4009,2.3939;-3.8426,-1.1209,1.6654;-4.1716,.4044,2.5048;-3.2398,-1.1011,3.7426;-2.5426,-1.9539,3.625;-4.195,-1.5481,4.0634;-2.7533,-.1922,4.8648;-3.3582,.7395,4.9062;-1.7118,.1361,4.6939;-2.8615,-.8285,6.2552;-2.1817,-.7364,8.679;-3.1597,-1.1737,8.952;-1.9481,.0319,9.4471;-1.1458,-1.873,8.7737;-1.4462,-2.6544,8.0504;-1.1969,-2.3313,9.7824;.2871,-1.4316,8.4787;.6224,-.7158,9.258;.2852,-.8732,7.5256;1.3031,-2.5729,8.3715;2.285,-2.1552,8.0778;.9971,-3.2461,7.5484;1.4764,-3.3922,9.6504;1.7429,-2.7432,10.5013;.5503,-3.9229,9.9191;2.2724,-4.1464,9.5414;-3.5443,-1.8663,6.3999;-2.2942,-.0955,7.3207;-1.5667,.6834,7.0626;-6.8957,1.0856,6.1767;-6.1767,1.6827,5.5903;-7.9233,1.4889,6.0161;-6.8741,.0551,5.7821;-6.5017,1.1026,7.651;-6.5598,2.144,8.0316;-7.2418,.5184,8.229;-5.1039,.5273,7.9145;-5.0103,-.4449,7.3935;-4.988,.3135,8.9911;-3.9708,1.4671,7.4931;-4.031,2.1531,6.4672;-3.3506,1.8298,8.3521;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721120616379</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">0.008107584821 0.001682497330 0.021104728618 0.008512727810</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="132">-0.019989210 -0.004904797 0.000141888 0.000165961 0.000356753 0.000897371 0.001473082 0.001598888 0.002059198 0.002362644 0.002549778 0.003546130 0.004680411 0.005570678 0.005624554 0.006045989 0.007031316 0.008323802 0.008974433 0.010084827 0.011619454 0.013753781 0.016897227 0.018745579 0.019426752 0.022717968 0.024500521 0.027272371 0.030065624 0.031883756 0.033528636 0.033858339 0.036229832 0.037600460 0.044976569 0.046304874 0.046349523 0.048143439 0.050192709 0.050709699 0.052168173 0.052530672 0.052576538 0.054703251 0.056313260 0.058094294 0.058208682 0.065425626 0.066939278 0.070171156 0.070330843 0.072864868 0.076386555 0.076922663 0.077496946 0.079501686 0.081690086 0.087355044 0.090409709 0.091535253 0.094733246 0.098825920 0.099858046 0.108894488 0.110674555 0.112342261 0.113308139 0.120695273 0.128393151 0.131365315 0.137509724 0.140221936 0.144419244 0.146637410 0.150055414 0.153788771 0.160557558 0.170389542 0.173763007 0.182677848 0.187320331 0.195160552 0.196283864 0.214733361 0.217993244 0.228340726 0.231550055 0.241602352 0.255225308 0.265774731 0.297421721 0.319799454 0.358308590 0.407024631 0.418328191 0.458546146 0.513420748 0.539116568 0.585801368 0.606075581 0.632107479 0.656972608 0.677688374 0.739713814 0.752835650 0.754706256 0.760821585 0.773872364 0.775704591 0.782538617 0.787376376 0.802066789 0.803824626 0.804926121 0.810649788 0.819482248 0.847572522 0.850693931 0.856590599 0.868031246 0.872221841 0.894532753 0.900970551 0.906189049 0.911535375 0.914889573 0.917960348 0.929073762 0.963806900 0.977030339 1.376759943 1.529599076</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.13654001" y3="0.18641131" z3="1.81856077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.35779539" y3="-0.59469535" z3="1.73136004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.7314267" y3="0.98721307" z3="2.46097644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.30047271" y3="0.61377318" z3="0.81217079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.42613254" y3="-0.39231283" z3="2.40086405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.85728163" y3="-1.10895523" z3="1.67436015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.1692259" y3="0.42081001" z3="2.5121438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24928695" y3="-1.09279279" z3="3.75012076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56005649" y3="-1.95205609" z3="3.63160916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20805369" y3="-1.53129766" z3="4.07254106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75112096" y3="-0.18832588" z3="4.87055742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.34872197" y3="0.74789641" z3="4.91657939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70789687" y3="0.13214487" z3="4.69509868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85712883" y3="-0.82467748" z3="6.26076388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1803185" y3="-0.72873022" z3="8.6850441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.15591928" y3="-1.16605864" z3="8.95900965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.94586685" y3="0.03703473" z3="9.45297008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14584595" y3="-1.86607211" z3="8.77627338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44983156" y3="-2.64567485" z3="8.05356361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19434583" y3="-2.32541644" z3="9.78424827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28664522" y3="-1.42866116" z3="8.47733458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62650692" y3="-0.71495968" z3="9.255823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28309539" y3="-0.86942302" z3="7.52480612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2983817" y3="-2.57347603" z3="8.36524802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.28112" y3="-2.15965109" z3="8.06658419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.98580993" y3="-3.24570406" z3="7.54327795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47505514" y3="-3.3940843" z3="9.64259269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75960124" y3="-2.7446617" z3="10.49456719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.54018921" y3="-3.91550713" z3="9.91963733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26477206" y3="-4.16211343" z3="9.52326977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53604747" y3="-1.86596819" z3="6.40644135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2964794" y3="-0.08600072" z3="7.32758053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.57041483" y3="0.69369074" z3="7.06922586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.88748553" y3="1.07205086" z3="6.15559187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.16483205" y3="1.6700661" z3="5.58254923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.90422543" y3="1.47130102" z3="5.99803157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.85298644" y3="0.03537381" z3="5.76776888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50191224" y3="1.10007954" z3="7.63664154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.56138385" y3="2.13778316" z3="8.01386778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24310169" y3="0.51501614" z3="8.21846912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10590206" y3="0.52396263" z3="7.91622179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0039971" y3="-0.45410707" z3="7.40222267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00164607" y3="0.3179632" z3="8.99917081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96910634" y3="1.46173115" z3="7.49795721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.0281215" y3="2.15080986" z3="6.47260425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35423502" y3="1.82672762" z3="8.36158747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1365,.1864,1.8186;-1.3578,-.5947,1.7314;-1.7314,.9872,2.461;-2.3005,.6138,.8122;-3.4261,-.3923,2.4009;-3.8573,-1.109,1.6744;-4.1692,.4208,2.5121;-3.2493,-1.0928,3.7501;-2.5601,-1.9521,3.6316;-4.2081,-1.5313,4.0725;-2.7511,-.1883,4.8706;-3.3487,.7479,4.9166;-1.7079,.1321,4.6951;-2.8571,-.8247,6.2608;-2.1803,-.7287,8.685;-3.1559,-1.1661,8.959;-1.9459,.037,9.453;-1.1458,-1.8661,8.7763;-1.4498,-2.6457,8.0536;-1.1943,-2.3254,9.7842;.2866,-1.4287,8.4773;.6265,-.715,9.2558;.2831,-.8694,7.5248;1.2984,-2.5735,8.3652;2.2811,-2.1597,8.0666;.9858,-3.2457,7.5433;1.4751,-3.3941,9.6426;1.7596,-2.7447,10.4946;.5402,-3.9155,9.9196;2.2648,-4.1621,9.5233;-3.536,-1.866,6.4064;-2.2965,-.086,7.3276;-1.5704,.6937,7.0692;-6.8875,1.0721,6.1556;-6.1648,1.6701,5.5825;-7.9042,1.4713,5.998;-6.853,.0354,5.7678;-6.5019,1.1001,7.6366;-6.5614,2.1378,8.0139;-7.2431,.515,8.2185;-5.1059,.524,7.9162;-5.004,-.4541,7.4022;-5.0016,.318,8.9992;-3.9691,1.4617,7.498;-4.0281,2.1508,6.4726;-3.3542,1.8267,8.3616;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721182017015</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">0.006201447871 0.001101424018 0.025267921018 0.008515027295</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="132">-0.020794539 -0.002188934 0.000140497 0.000162848 0.000363895 0.000910301 0.001482348 0.001616582 0.002062895 0.002363977 0.002549590 0.003587934 0.004724527 0.005601708 0.005623764 0.006062404 0.007388409 0.008461264 0.009009901 0.010088032 0.011656510 0.013774421 0.016895882 0.018747460 0.019429516 0.022723884 0.024555429 0.027312531 0.030094982 0.031902996 0.033528928 0.033858464 0.036231799 0.037629128 0.045032843 0.046305609 0.046351092 0.048142890 0.050195852 0.050793051 0.052234840 0.052532896 0.052581354 0.054699198 0.056366698 0.058093577 0.058208063 0.065434252 0.067087181 0.070215976 0.070333482 0.072858612 0.076394142 0.076923744 0.077529907 0.079505570 0.081691614 0.087391602 0.090504866 0.091534695 0.094937385 0.098830145 0.099862631 0.108994863 0.110680238 0.112345050 0.113308208 0.120877192 0.128425421 0.131367146 0.137548122 0.140259649 0.144507640 0.147077777 0.150170628 0.154083598 0.160556584 0.170408081 0.173775371 0.182909311 0.187571397 0.195460769 0.196331249 0.214884192 0.218005837 0.228710178 0.232727823 0.241687337 0.255440949 0.266253441 0.298025771 0.319836264 0.358693733 0.408459528 0.418327271 0.458748400 0.513846863 0.540949168 0.586486880 0.606209379 0.632130945 0.657119551 0.677690131 0.739817129 0.752908430 0.754994263 0.760869047 0.773998515 0.775709232 0.782788314 0.787387601 0.803046816 0.804103253 0.805900047 0.813872746 0.819492417 0.847601029 0.850784973 0.856593948 0.868073756 0.872241936 0.894556730 0.900977932 0.907443013 0.911535640 0.914898178 0.917980961 0.929322437 0.964566455 0.977135623 1.376805264 1.529894305</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.14046382" y3="0.18184323" z3="1.82034143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37253599" y3="-0.60831313" z3="1.72750459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.72276769" y3="0.97625933" z3="2.46227706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.30450614" y3="0.61308857" z3="0.81588129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.43366725" y3="-0.38218594" z3="2.40862379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.87700471" y3="-1.09233048" z3="1.68407045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.16512067" y3="0.43941541" z3="2.52421474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25879507" y3="-1.08462324" z3="3.75686502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57872903" y3="-1.9506665" z3="3.63658879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22066473" y3="-1.5131035" z3="4.08250167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74871251" y3="-0.18399123" z3="4.87548684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <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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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14415363" y3="-1.86361285" z3="8.78168783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27888147" y3="-2.16568616" z3="8.06118589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.98067363" y3="-3.24797524" z3="7.54003492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.2637355" y3="-4.16145167" z3="9.52114105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29097152" y3="-0.08316637" z3="7.33122195">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56726888" y3="0.69877219" z3="7.07198151">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.8384539" y3="0.02150158" z3="5.75728892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5036691" y3="1.08839017" z3="7.62416043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57452922" y3="2.13123838" z3="7.99574823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24730295" y3="0.50308302" z3="8.19967373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.99764652" y3="-0.45217432" z3="7.40667148">
                           <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="a44" x3="-3.97097868" y3="1.46858675" z3="7.50392387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.02850139" y3="2.1595814" z3="6.48045171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35739517" y3="1.82918261" z3="8.36822132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1405,.1818,1.8203;-1.3725,-.6083,1.7275;-1.7228,.9763,2.4623;-2.3045,.6131,.8159;-3.4337,-.3822,2.4086;-3.877,-1.0923,1.6841;-4.1651,.4394,2.5242;-3.2588,-1.0846,3.7569;-2.5787,-1.9507,3.6366;-4.2207,-1.5131,4.0825;-2.7487,-.184,4.8755;-3.3388,.7571,4.9223;-1.7032,.1274,4.6963;-2.8547,-.8197,6.2662;-2.1743,-.7219,8.6904;-3.1539,-1.1522,8.9725;-1.9307,.0479,9.4547;-1.1442,-1.8636,8.7817;-1.4532,-2.6449,8.0622;-1.1912,-2.3191,9.7919;.2888,-1.4304,8.4764;.6344,-.7168,9.2532;.2833,-.8716,7.5236;1.2968,-2.5777,8.3614;2.2789,-2.1657,8.0612;.9807,-3.248,7.54;1.4741,-3.3995,9.6381;1.754,-2.7521,10.488;.5436,-3.9225,9.9138;2.2637,-4.1615,9.5211;-3.5333,-1.8603,6.4119;-2.291,-.0832,7.3312;-1.5673,.6988,7.072;-6.8762,1.0557,6.143;-6.1529,1.6554,5.5674;-7.8969,1.4496,5.9728;-6.8385,.0215,5.7573;-6.5037,1.0884,7.6242;-6.5745,2.1312,7.9957;-7.2473,.5031,8.1997;-5.1048,.5242,7.9173;-4.9976,-.4522,7.4067;-5.0043,.3201,8.9967;-3.971,1.4686,7.5039;-4.0285,2.1596,6.4805;-3.3574,1.8292,8.3682;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721213805472</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">0.003560173905 0.000718605598 0.030072022655 0.008512822314</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="132">-0.021086210 -0.001450289 0.000132751 0.000160715 0.000361821 0.000913977 0.001484825 0.001637565 0.002064568 0.002380632 0.002549406 0.003603171 0.004782820 0.005618259 0.005665947 0.006085858 0.007522563 0.008690621 0.009070369 0.010093987 0.011698015 0.013797743 0.016896257 0.018749229 0.019439525 0.022723878 0.024612281 0.027351429 0.030104853 0.031923165 0.033530862 0.033859492 0.036231510 0.037660902 0.045108186 0.046305963 0.046350969 0.048146463 0.050195745 0.050825215 0.052263493 0.052538077 0.052592896 0.054694318 0.056431728 0.058093530 0.058207766 0.065458125 0.067334002 0.070262899 0.070678895 0.072910937 0.076395652 0.076922136 0.077548262 0.079515332 0.081697136 0.087389035 0.090525179 0.091543694 0.094966415 0.098832790 0.099862560 0.108999232 0.110688839 0.112345601 0.113315177 0.120868675 0.128441462 0.131369762 0.137566007 0.140305094 0.144565359 0.147097828 0.150326982 0.154156334 0.160573013 0.170416285 0.173778206 0.182988880 0.187600394 0.195617417 0.196377342 0.214993329 0.218043502 0.228847969 0.232915315 0.241754744 0.255531154 0.266252463 0.298555267 0.319849422 0.358851181 0.408986260 0.418329873 0.458784667 0.513980357 0.540971095 0.586923768 0.606229517 0.632238239 0.657121129 0.677699359 0.740074898 0.753037821 0.755001444 0.760872036 0.774043219 0.775709423 0.782917299 0.787442520 0.803223147 0.804205219 0.806880645 0.815194945 0.819495688 0.847607858 0.850890590 0.856597330 0.868116143 0.872241335 0.894598601 0.900978257 0.907511379 0.911544274 0.914934048 0.917997808 0.929318406 0.965665648 0.977150105 1.376818786 1.529971294</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.14909404" y3="0.18062338" z3="1.82108893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38896969" y3="-0.6172224" z3="1.72388807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.71968115" y3="0.97061907" z3="2.46127516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.31458621" y3="0.61388917" z3="0.81736947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.44440204" y3="-0.37151188" z3="2.4155634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.89710681" y3="-1.07891472" z3="1.69292225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.16934713" y3="0.45645242" z3="2.53433855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26911715" y3="-1.07593308" z3="3.76278511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59706459" y3="-1.94757005" z3="3.63896703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23308581" y3="-1.4970593" z3="4.09222179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74651522" y3="-0.18034871" z3="4.87940752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32931712" y3="0.76500928" z3="4.93021473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69948797" y3="0.12331155" z3="4.69514935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84985715" y3="-0.81635992" z3="6.27012762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17157576" y3="-0.7165763" z3="8.69414088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.14782265" y3="-1.1486123" z3="8.97162645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.93212136" y3="0.04982334" z3="9.45877697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14230609" y3="-1.85817783" z3="8.78577491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45352676" y3="-2.63907726" z3="8.06738614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18860487" y3="-2.31349538" z3="9.79574203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29097747" y3="-1.42875811" z3="8.47828565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.64002645" y3="-0.71684681" z3="9.25458147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28466003" y3="-0.86977345" z3="7.5256265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29448965" y3="-2.58048416" z3="8.36012832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27878123" y3="-2.17405773" z3="8.05469215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.97109761" y3="-3.25108667" z3="7.5404708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47277891" y3="-3.40133394" z3="9.63706213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76521128" y3="-2.75343802" z3="10.48612176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.53710992" y3="-3.9163961" z3="9.91922771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25648514" y3="-4.17320336" z3="9.51464425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52682633" y3="-1.85857448" z3="6.41715769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2885005" y3="-0.07712408" z3="7.33531612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56639142" y3="0.7060027" z3="7.07602145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.86124858" y3="1.04287742" z3="6.12637627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.1356432" y3="1.64387444" z3="5.55791903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.88511526" y3="1.42888302" z3="5.94269163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.80960384" y3="0.0047411" z3="5.74490985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50202617" y3="1.0830173" z3="7.61100134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57666836" y3="2.12319699" z3="7.97941328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24838787" y3="0.49677743" z3="8.18227956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10548594" y3="0.52254105" z3="7.91700357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.98733614" y3="-0.46066193" z3="7.41392095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01587209" y3="0.32786088" z3="9.00410046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96978518" y3="1.46611981" z3="7.50854523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.02631323" y3="2.16004636" z3="6.48649015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3567928" y3="1.82738751" z3="8.37513454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1491,.1806,1.8211;-1.389,-.6172,1.7239;-1.7197,.9706,2.4613;-2.3146,.6139,.8174;-3.4444,-.3715,2.4156;-3.8971,-1.0789,1.6929;-4.1693,.4565,2.5343;-3.2691,-1.0759,3.7628;-2.5971,-1.9476,3.639;-4.2331,-1.4971,4.0922;-2.7465,-.1803,4.8794;-3.3293,.765,4.9302;-1.6995,.1233,4.6951;-2.8499,-.8164,6.2701;-2.1716,-.7166,8.6941;-3.1478,-1.1486,8.9716;-1.9321,.0498,9.4588;-1.1423,-1.8582,8.7858;-1.4535,-2.6391,8.0674;-1.1886,-2.3135,9.7957;.291,-1.4288,8.4783;.64,-.7168,9.2546;.2847,-.8698,7.5256;1.2945,-2.5805,8.3601;2.2788,-2.1741,8.0547;.9711,-3.2511,7.5405;1.4728,-3.4013,9.6371;1.7652,-2.7534,10.4861;.5371,-3.9164,9.9192;2.2565,-4.1732,9.5146;-3.5268,-1.8586,6.4172;-2.2885,-.0771,7.3353;-1.5664,.706,7.076;-6.8612,1.0429,6.1264;-6.1356,1.6439,5.5579;-7.8851,1.4289,5.9427;-6.8096,.0047,5.7449;-6.502,1.083,7.611;-6.5767,2.1232,7.9794;-7.2484,.4968,8.1823;-5.1055,.5225,7.917;-4.9873,-.4607,7.4139;-5.0159,.3279,9.0041;-3.9698,1.4661,7.5085;-4.0263,2.16,6.4865;-3.3568,1.8274,8.3751;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721220388858</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">0.005080786928 0.000856315349 0.022459484980 0.008512609169</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="132">-0.021222450 -0.002134866 0.000120687 0.000156428 0.000363896 0.000918751 0.001500280 0.001637036 0.002063730 0.002379219 0.002549380 0.003618064 0.004942295 0.005617768 0.005757721 0.006184486 0.007518238 0.008904344 0.009182706 0.010097190 0.011751162 0.013842133 0.016895571 0.018780315 0.019450747 0.022738985 0.024678144 0.027395326 0.030150584 0.031938255 0.033530570 0.033862211 0.036233845 0.037673941 0.045223015 0.046312680 0.046354872 0.048146002 0.050198658 0.050866932 0.052289626 0.052556777 0.052625946 0.054700836 0.056425027 0.058094878 0.058207643 0.065477251 0.067546192 0.070268626 0.071454590 0.073363554 0.076397855 0.076921119 0.077545803 0.079523578 0.081699147 0.087426524 0.090542558 0.091559887 0.094994308 0.098837895 0.099864491 0.109006122 0.110742615 0.112346818 0.113328805 0.121128048 0.128441723 0.131381033 0.137572628 0.140333805 0.144658328 0.147137465 0.150509192 0.154176508 0.160632361 0.170415754 0.173783660 0.183016252 0.187598805 0.195699830 0.196381524 0.215022342 0.218049966 0.228953342 0.232941372 0.241886698 0.255631285 0.266334017 0.298954340 0.319901367 0.359077990 0.409120515 0.418329903 0.458784017 0.514027980 0.541053751 0.587165899 0.606233581 0.632320519 0.657473275 0.677788871 0.740373280 0.753272219 0.755045031 0.760873498 0.774057067 0.775710051 0.782997671 0.787462979 0.803359772 0.804245710 0.808618700 0.815452149 0.819503125 0.847615296 0.850952592 0.856599846 0.868168755 0.872240648 0.894639397 0.900987358 0.907548016 0.911552647 0.914933931 0.918001047 0.929792061 0.966130778 0.977178638 1.376822272 1.530007737</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.15838942" y3="0.1799841" z3="1.82094125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40599388" y3="-0.6247251" z3="1.71860305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.71815065" y3="0.96533253" z3="2.4596062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.3253132" y3="0.61617343" z3="0.81877277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.45578798" y3="-0.36036436" z3="2.42198939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.91884632" y3="-1.06240932" z3="1.70143435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.17204301" y3="0.47428677" z3="2.54468263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28071936" y3="-1.06652742" z3="3.76843128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61642644" y3="-1.94404814" z3="3.64196351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.24705033" y3="-1.47923853" z3="4.10154108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74566509" y3="-0.17553791" z3="4.88303955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32030085" y3="0.77449742" z3="4.93634629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69692559" y3="0.11891098" z3="4.6937543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84698972" y3="-0.81244063" z3="6.27382087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.16569407" y3="-0.71193589" z3="8.69770483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.14734084" y3="-1.13650414" z3="8.98396694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.91632961" y3="0.05922267" z3="9.45963068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14052843" y3="-1.85833538" z3="8.78919659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4549878" y3="-2.63931357" z3="8.07215154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1870385" y3="-2.31109751" z3="9.8004407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29335377" y3="-1.43231337" z3="8.47953172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.64477271" y3="-0.72077561" z3="9.25499534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2873627" y3="-0.87324614" z3="7.52688358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29479204" y3="-2.58418117" z3="8.36158323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27683095" y3="-2.1771447" z3="8.05742337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.97292241" y3="-3.25286301" z3="7.54238051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47335139" y3="-3.40577768" z3="9.63815175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76547745" y3="-2.75971953" z3="10.48611245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.53952641" y3="-3.92003829" z3="9.92074403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25551514" y3="-4.17606378" z3="9.51625205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52453576" y3="-1.85410045" z3="6.42105202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28220613" y3="-0.07593958" z3="7.33737184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56330141" y3="0.71021531" z3="7.07801265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.84933559" y3="1.02229741" z3="6.1073512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.12242727" y3="1.62387081" z3="5.53980643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.86597265" y3="1.40784253" z3="5.92023215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.7975962" y3="-0.01441503" z3="5.73265159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49992999" y3="1.07568303" z3="7.59819489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58328305" y3="2.12279101" z3="7.95740386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24778679" y3="0.4904717" z3="8.16910428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.1042475" y3="0.52237618" z3="7.91726381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.98534368" y3="-0.45438508" z3="7.41569587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01898976" y3="0.32662127" z3="8.99853463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9702728" y3="1.47076387" z3="7.51416855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.02302374" y3="2.16848342" z3="6.49618052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35910033" y3="1.82407313" z3="8.38278813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1584,.18,1.8209;-1.406,-.6247,1.7186;-1.7182,.9653,2.4596;-2.3253,.6162,.8188;-3.4558,-.3604,2.422;-3.9188,-1.0624,1.7014;-4.172,.4743,2.5447;-3.2807,-1.0665,3.7684;-2.6164,-1.944,3.642;-4.2471,-1.4792,4.1015;-2.7457,-.1755,4.883;-3.3203,.7745,4.9363;-1.6969,.1189,4.6938;-2.847,-.8124,6.2738;-2.1657,-.7119,8.6977;-3.1473,-1.1365,8.984;-1.9163,.0592,9.4596;-1.1405,-1.8583,8.7892;-1.455,-2.6393,8.0722;-1.187,-2.3111,9.8004;.2934,-1.4323,8.4795;.6448,-.7208,9.255;.2874,-.8732,7.5269;1.2948,-2.5842,8.3616;2.2768,-2.1771,8.0574;.9729,-3.2529,7.5424;1.4734,-3.4058,9.6382;1.7655,-2.7597,10.4861;.5395,-3.92,9.9207;2.2555,-4.1761,9.5163;-3.5245,-1.8541,6.4211;-2.2822,-.0759,7.3374;-1.5633,.7102,7.078;-6.8493,1.0223,6.1074;-6.1224,1.6239,5.5398;-7.866,1.4078,5.9202;-6.7976,-.0144,5.7327;-6.4999,1.0757,7.5982;-6.5833,2.1228,7.9574;-7.2478,.4905,8.1691;-5.1042,.5224,7.9173;-4.9853,-.4544,7.4157;-5.019,.3266,8.9985;-3.9703,1.4708,7.5142;-4.023,2.1685,6.4962;-3.3591,1.8241,8.3828;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721212930816</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">0.007823532206 0.001180604434 0.028287267600 0.008513489747</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="132">-0.021778939 -0.003853645 0.000124138 0.000168177 0.000374585 0.000925568 0.001499013 0.001637462 0.002063885 0.002378387 0.002549263 0.003613159 0.005042396 0.005641517 0.005824910 0.006349510 0.007551000 0.008966195 0.009276385 0.010098445 0.011780589 0.013891831 0.016914833 0.018843147 0.019482579 0.022828798 0.024794658 0.027444340 0.030537133 0.031972132 0.033530805 0.033865313 0.036250903 0.037701604 0.045410556 0.046324602 0.046410643 0.048149564 0.050203700 0.050922960 0.052296632 0.052573273 0.052685610 0.054753079 0.056445585 0.058096549 0.058217609 0.065516076 0.067925949 0.070273202 0.072019344 0.075290402 0.076399676 0.076924790 0.077549168 0.079612904 0.081700119 0.087631019 0.090542906 0.091557968 0.095120574 0.098841982 0.099870777 0.109036624 0.110835278 0.112346780 0.113348993 0.122217175 0.128442820 0.131401426 0.137572337 0.140351250 0.144786737 0.147692527 0.150976314 0.154181405 0.160715119 0.170426014 0.173782025 0.183033065 0.187597445 0.195699467 0.196516844 0.215040860 0.218067105 0.229039439 0.232946528 0.242110604 0.255689540 0.266342809 0.299347924 0.319951526 0.359315006 0.409379095 0.418417478 0.458821247 0.514030827 0.541155565 0.587302658 0.606283231 0.632459555 0.659097529 0.677983338 0.740681424 0.753558961 0.755421059 0.760878439 0.774063276 0.775711253 0.783052165 0.787465782 0.803537521 0.804248866 0.812467457 0.815448251 0.819527271 0.847621799 0.850980678 0.856604904 0.868257073 0.872245757 0.894724958 0.900988588 0.907589718 0.911564915 0.914934982 0.918001636 0.930629460 0.966265536 0.977195745 1.377058222 1.530034007</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.16932055" y3="0.18167103" z3="1.82117502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.42461692" y3="-0.62902608" z3="1.71298363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.71950877" y3="0.96176649" z3="2.45915276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.33763565" y3="0.62133914" z3="0.82095854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.46792138" y3="-0.34970299" z3="2.42791311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93999139" y3="-1.04740248" z3="1.70870953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.17690696" y3="0.49023086" z3="2.55574269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29149083" y3="-1.05946629" z3="3.77221769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.63551388" y3="-1.94224859" z3="3.64123734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25964189" y3="-1.46481208" z3="4.10907246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7436274" y3="-0.17420569" z3="4.88532329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.31063237" y3="0.7804439" z3="4.94322345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69347012" y3="0.11220262" z3="4.69115145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84287457" y3="-0.81082293" z3="6.27614653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.16340616" y3="-0.70576394" z3="8.70094853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.14243828" y3="-1.12958033" z3="8.98717256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.91320776" y3="0.06270671" z3="9.46185188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14069024" y3="-1.85386061" z3="8.78965489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45792514" y3="-2.63247327" z3="8.07101395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18747312" y3="-2.30966885" z3="9.79922334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29390137" y3="-1.43052063" z3="8.48026405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.64631883" y3="-0.71907936" z3="9.25529249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28894338" y3="-0.87263225" z3="7.52692116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29295685" y3="-2.58559819" z3="8.36296917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27813516" y3="-2.18284143" z3="8.05618154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.96604406" y3="-3.25579153" z3="7.54449999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46907178" y3="-3.40558287" z3="9.64069917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76335149" y3="-2.75841167" z3="10.48744995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.53264793" y3="-3.916376" z3="9.92457943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24893486" y3="-4.17927136" z3="9.52006054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51623201" y3="-1.85529356" z3="6.42451838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28287135" y3="-0.06873405" z3="7.34078902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56319314" y3="0.71610396" z3="7.07995595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.83154602" y3="1.01422008" z3="6.0974135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.10017524" y3="1.61217663" z3="5.53178418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.85662664" y3="1.39189457" z3="5.89247236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.76930893" y3="-0.0283154" z3="5.72825716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49624826" y3="1.06731403" z3="7.58185253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58006769" y3="2.11113856" z3="7.93837521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24890965" y3="0.48453116" z3="8.14919474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10033454" y3="0.51770651" z3="7.91713007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.96673132" y3="-0.47257949" z3="7.42574841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02724727" y3="0.3345868" z3="9.00984581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96292486" y3="1.46414013" z3="7.51827095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.01885132" y3="2.16449369" z3="6.49883276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35471291" y3="1.82185127" z3="8.3896571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1693,.1817,1.8212;-1.4246,-.629,1.713;-1.7195,.9618,2.4592;-2.3376,.6213,.821;-3.4679,-.3497,2.4279;-3.94,-1.0474,1.7087;-4.1769,.4902,2.5557;-3.2915,-1.0595,3.7722;-2.6355,-1.9422,3.6412;-4.2596,-1.4648,4.1091;-2.7436,-.1742,4.8853;-3.3106,.7804,4.9432;-1.6935,.1122,4.6912;-2.8429,-.8108,6.2761;-2.1634,-.7058,8.7009;-3.1424,-1.1296,8.9872;-1.9132,.0627,9.4619;-1.1407,-1.8539,8.7897;-1.4579,-2.6325,8.071;-1.1875,-2.3097,9.7992;.2939,-1.4305,8.4803;.6463,-.7191,9.2553;.2889,-.8726,7.5269;1.293,-2.5856,8.363;2.2781,-2.1828,8.0562;.966,-3.2558,7.5445;1.4691,-3.4056,9.6407;1.7634,-2.7584,10.4874;.5326,-3.9164,9.9246;2.2489,-4.1793,9.5201;-3.5162,-1.8553,6.4245;-2.2829,-.0687,7.3408;-1.5632,.7161,7.08;-6.8315,1.0142,6.0974;-6.1002,1.6122,5.5318;-7.8566,1.3919,5.8925;-6.7693,-.0283,5.7283;-6.4962,1.0673,7.5819;-6.5801,2.1111,7.9384;-7.2489,.4845,8.1492;-5.1003,.5177,7.9171;-4.9667,-.4726,7.4257;-5.0272,.3346,9.0098;-3.9629,1.4641,7.5183;-4.0189,2.1645,6.4988;-3.3547,1.8219,8.3897;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721205440582</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">0.010037719710 0.001498896952 0.024307969214 0.008513387832</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="132">-0.022964621 -0.004766425 0.000122729 0.000168146 0.000378483 0.000927431 0.001504683 0.001637554 0.002063175 0.002394385 0.002552098 0.003612605 0.005068579 0.005748935 0.005819016 0.006330289 0.007699399 0.008965012 0.009272180 0.010151165 0.011780291 0.013893809 0.016953211 0.018898886 0.019490037 0.022997899 0.024885508 0.027469888 0.031386137 0.032024931 0.033531043 0.033868884 0.036269379 0.037750049 0.045632647 0.046328612 0.046557906 0.048193496 0.050205389 0.050999019 0.052331445 0.052573611 0.052716084 0.054844088 0.056598294 0.058100608 0.058251164 0.065546273 0.068107947 0.070274495 0.072184620 0.076387024 0.076911002 0.077445471 0.077591163 0.080204304 0.081700473 0.087896044 0.090547465 0.091608775 0.095619523 0.098846460 0.099888385 0.109060198 0.110890204 0.112350127 0.113364532 0.123878380 0.128462690 0.131416220 0.137576013 0.140355460 0.144845389 0.148919207 0.152581776 0.154298531 0.160775942 0.170425177 0.173782137 0.183077867 0.187603023 0.195705173 0.196926276 0.215034951 0.218090825 0.229108534 0.233142464 0.242399028 0.255873007 0.266553622 0.299348651 0.319948407 0.359403629 0.409641641 0.418553366 0.458858692 0.514030694 0.541152323 0.587299366 0.606339886 0.632480229 0.661313275 0.678086390 0.740759080 0.753645422 0.756211785 0.760878860 0.774071386 0.775714789 0.783052051 0.787466273 0.803608805 0.804284824 0.815001132 0.819416921 0.820439709 0.847621856 0.850981456 0.856608221 0.868278942 0.872433047 0.894754526 0.900989295 0.907588410 0.911574885 0.914935103 0.918004136 0.933438766 0.966278704 0.977348664 1.377718425 1.530228073</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.18022912" y3="0.18340656" z3="1.82108491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.44259426" y3="-0.6331201" z3="1.70719148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.72062944" y3="0.95889503" z3="2.45813663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.35089951" y3="0.62671928" z3="0.82256963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.47974378" y3="-0.3384515" z3="2.43410168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.96128139" y3="-1.03135083" z3="1.71657665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.18156436" y3="0.50695357" z3="2.5669357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30161206" y3="-1.05148071" z3="3.77671818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.65268818" y3="-1.93902081" z3="3.64143996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27108058" y3="-1.45030038" z3="4.11833655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74225196" y3="-0.17080638" z3="4.8876301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.30206216" y3="0.78780729" z3="4.94642086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69048671" y3="0.10731059" z3="4.68930008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84052304" y3="-0.80733782" z3="6.27867916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15837191" y3="-0.70456296" z3="8.70147886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13657714" y3="-1.12904683" z3="8.98454499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.91211795" y3="0.06367024" z3="9.46211504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13680424" y3="-1.85134194" z3="8.79502735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45402303" y3="-2.63166809" z3="8.07898703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18465313" y3="-2.30344854" z3="9.80673131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29865397" y3="-1.43130459" z3="8.48288733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65521846" y3="-0.71941619" z3="9.25691302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29369453" y3="-0.87466545" z3="7.52871306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29347463" y3="-2.59102417" z3="8.36501241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27997285" y3="-2.19314673" z3="8.05537664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.96244259" y3="-3.26203295" z3="7.54888926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46901263" y3="-3.40861249" z3="9.64451457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77054395" y3="-2.76057463" z3="10.48975743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.5305562" y3="-3.9140089" z3="9.93206053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24476511" y3="-4.18730671" z3="9.52223077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51662037" y3="-1.84943283" z3="6.42770101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27520668" y3="-0.07013974" z3="7.34068179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55830504" y3="0.71747299" z3="7.08005553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81893626" y3="0.99150907" z3="6.07664449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.08631517" y3="1.59352032" z3="5.51806999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.83605112" y3="1.3675866" z3="5.86832961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.75131762" y3="-0.04864743" z3="5.71283853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4941192" y3="1.06377792" z3="7.5751199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58888746" y3="2.11046644" z3="7.92405144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24811963" y3="0.47819576" z3="8.13498833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10086991" y3="0.52142972" z3="7.92032593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.97081012" y3="-0.45985036" z3="7.430538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02960069" y3="0.33506079" z3="9.00246776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96551534" y3="1.47198889" z3="7.52286931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.01642464" y3="2.17543564" z3="6.50908114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35501052" y3="1.82134956" z3="8.3937643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1802,.1834,1.8211;-1.4426,-.6331,1.7072;-1.7206,.9589,2.4581;-2.3509,.6267,.8226;-3.4797,-.3385,2.4341;-3.9613,-1.0314,1.7166;-4.1816,.507,2.5669;-3.3016,-1.0515,3.7767;-2.6527,-1.939,3.6414;-4.2711,-1.4503,4.1183;-2.7423,-.1708,4.8876;-3.3021,.7878,4.9464;-1.6905,.1073,4.6893;-2.8405,-.8073,6.2787;-2.1584,-.7046,8.7015;-3.1366,-1.129,8.9845;-1.9121,.0637,9.4621;-1.1368,-1.8513,8.795;-1.454,-2.6317,8.079;-1.1847,-2.3034,9.8067;.2987,-1.4313,8.4829;.6552,-.7194,9.2569;.2937,-.8747,7.5287;1.2935,-2.591,8.365;2.28,-2.1931,8.0554;.9624,-3.262,7.5489;1.469,-3.4086,9.6445;1.7705,-2.7606,10.4898;.5306,-3.914,9.9321;2.2448,-4.1873,9.5222;-3.5166,-1.8494,6.4277;-2.2752,-.0701,7.3407;-1.5583,.7175,7.0801;-6.8189,.9915,6.0766;-6.0863,1.5935,5.5181;-7.8361,1.3676,5.8683;-6.7513,-.0486,5.7128;-6.4941,1.0638,7.5751;-6.5889,2.1105,7.9241;-7.2481,.4782,8.135;-5.1009,.5214,7.9203;-4.9708,-.4599,7.4305;-5.0296,.3351,9.0025;-3.9655,1.472,7.5229;-4.0164,2.1754,6.5091;-3.355,1.8213,8.3938;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721233245828</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">0.009810050200 0.001435011616 0.026337248490 0.008512918069</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="132">-0.024221192 -0.004325841 0.000133267 0.000167604 0.000391547 0.000950501 0.001529520 0.001677666 0.002062852 0.002409957 0.002559558 0.003611162 0.005074449 0.005811408 0.005948633 0.006676008 0.007805073 0.009045814 0.009409768 0.010324266 0.011785493 0.013919278 0.016983705 0.018924251 0.019490337 0.023104599 0.024890042 0.027473051 0.031938985 0.032127570 0.033531054 0.033881866 0.036273357 0.037796778 0.045775265 0.046329949 0.046663526 0.048321480 0.050265838 0.051039662 0.052478030 0.052629052 0.052722676 0.054833392 0.056761683 0.058102444 0.058287049 0.065567999 0.068305500 0.070274659 0.072260989 0.076387712 0.076920070 0.077477006 0.078049857 0.081312317 0.081704126 0.087980526 0.090548493 0.091726223 0.096539577 0.098850405 0.099936357 0.109061122 0.110886831 0.112353944 0.113370295 0.124462394 0.128490141 0.131414812 0.137575369 0.140361403 0.144845204 0.149457361 0.153979156 0.156400044 0.160772247 0.170478229 0.173809776 0.183478293 0.187708602 0.195717715 0.197401012 0.215051020 0.218118270 0.229116566 0.233760103 0.242570727 0.256018369 0.266793939 0.299686660 0.320119114 0.359422389 0.409890046 0.418566207 0.458879976 0.514030541 0.541209698 0.587351415 0.606338652 0.632503186 0.662464165 0.678098094 0.740823554 0.753644310 0.756726901 0.760901041 0.774077785 0.775717482 0.783094013 0.787467948 0.803612438 0.804397344 0.814996663 0.819546201 0.828251666 0.847660423 0.851009058 0.856636795 0.868301238 0.873696030 0.894761612 0.900992544 0.907697852 0.911655131 0.914936999 0.918005210 0.936406319 0.966342377 0.977574606 1.378553871 1.530458282</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.19249664" y3="0.18691367" z3="1.82099775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.45983975" y3="-0.63378232" z3="1.70267589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.72482009" y3="0.95848298" z3="2.45665313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.36520337" y3="0.63231471" z3="0.82378679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.49209133" y3="-0.3281137" z3="2.43913753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.98089971" y3="-1.0169939" z3="1.72261202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.18856077" y3="0.52112648" z3="2.57647701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31233101" y3="-1.0440318" z3="3.77971551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.66961304" y3="-1.93550609" z3="3.64064268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.28280624" y3="-1.43687724" z3="4.124373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74207784" y3="-0.1686865" z3="4.8892979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.29431707" y3="0.79401291" z3="4.95332082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68929993" y3="0.10207595" z3="4.68664003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.83821703" y3="-0.80661945" z3="6.27956235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15619385" y3="-0.70044865" z3="8.7036805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.14064508" y3="-1.11635424" z3="8.99771127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.89620065" y3="0.07197969" z3="9.46221065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13773553" y3="-1.8533802" z3="8.79251915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45814444" y3="-2.63295463" z3="8.07626376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18527164" y3="-2.30487061" z3="9.80428037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29786279" y3="-1.43515818" z3="8.4814653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6514112" y3="-0.72347429" z3="9.25477016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29481289" y3="-0.87811962" z3="7.52761216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29321195" y3="-2.59159412" z3="8.3683067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27617985" y3="-2.19039842" z3="8.06296513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.96882907" y3="-3.26147286" z3="7.55223116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46728954" y3="-3.40848288" z3="9.64847738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76764564" y3="-2.76054971" z3="10.4923376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.5285173" y3="-3.91199933" z3="9.93610807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24161594" y3="-4.1875686" z3="9.52852621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51119588" y3="-1.85109857" z3="6.42922973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27651014" y3="-0.06515226" z3="7.34306853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55870913" y3="0.72122549" z3="7.08171743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80039752" y3="0.98102758" z3="6.06588138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.06369537" y3="1.57800777" z3="5.50556033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.82079786" y3="1.35267936" z3="5.84279496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72778345" y3="-0.06393138" z3="5.70998278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48865323" y3="1.0563914" z3="7.55773692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58476354" y3="2.1084659" z3="7.89771419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24720461" y3="0.47728158" z3="8.12283415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09748361" y3="0.51651502" z3="7.91929096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.95712604" y3="-0.47465657" z3="7.43902875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04024887" y3="0.34421863" z3="9.01486524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.95782535" y3="1.46374958" z3="7.5274535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.01093511" y3="2.17110144" z3="6.51343282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35125024" y3="1.81516219" z3="8.40193861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1925,.1869,1.821;-1.4598,-.6338,1.7027;-1.7248,.9585,2.4567;-2.3652,.6323,.8238;-3.4921,-.3281,2.4391;-3.9809,-1.017,1.7226;-4.1886,.5211,2.5765;-3.3123,-1.044,3.7797;-2.6696,-1.9355,3.6406;-4.2828,-1.4369,4.1244;-2.7421,-.1687,4.8893;-3.2943,.794,4.9533;-1.6893,.1021,4.6866;-2.8382,-.8066,6.2796;-2.1562,-.7004,8.7037;-3.1406,-1.1164,8.9977;-1.8962,.072,9.4622;-1.1377,-1.8534,8.7925;-1.4581,-2.633,8.0763;-1.1853,-2.3049,9.8043;.2979,-1.4352,8.4815;.6514,-.7235,9.2548;.2948,-.8781,7.5276;1.2932,-2.5916,8.3683;2.2762,-2.1904,8.063;.9688,-3.2615,7.5522;1.4673,-3.4085,9.6485;1.7676,-2.7605,10.4923;.5285,-3.912,9.9361;2.2416,-4.1876,9.5285;-3.5112,-1.8511,6.4292;-2.2765,-.0652,7.3431;-1.5587,.7212,7.0817;-6.8004,.981,6.0659;-6.0637,1.578,5.5056;-7.8208,1.3527,5.8428;-6.7278,-.0639,5.71;-6.4887,1.0564,7.5577;-6.5848,2.1085,7.8977;-7.2472,.4773,8.1228;-5.0975,.5165,7.9193;-4.9571,-.4747,7.439;-5.0402,.3442,9.0149;-3.9578,1.4637,7.5275;-4.0109,2.1711,6.5134;-3.3513,1.8152,8.4019;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721275558895</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">0.005855257408 0.001222205042 0.025655257783 0.008511381514</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="132">-0.024552327 -0.003201748 0.000133878 0.000167373 0.000397196 0.000951824 0.001541702 0.001680105 0.002062736 0.002429355 0.002574194 0.003618518 0.005079515 0.005812506 0.006019092 0.007303792 0.007835678 0.009089858 0.009544752 0.010669067 0.011877981 0.014040484 0.017000965 0.018936319 0.019489718 0.023143669 0.024896259 0.027473137 0.032069021 0.032180570 0.033533135 0.033896921 0.036273236 0.037808238 0.045864711 0.046329902 0.046673314 0.048509343 0.050370880 0.051042512 0.052510571 0.052720198 0.053055316 0.054843516 0.056865034 0.058106160 0.058301909 0.065574830 0.068326647 0.070278297 0.072323278 0.076393323 0.076920647 0.077521311 0.078084349 0.081577767 0.081735715 0.087977404 0.090549042 0.091777163 0.097087661 0.098852516 0.100007331 0.109063653 0.110907063 0.112353788 0.113372412 0.124502606 0.128506637 0.131444401 0.137581815 0.140365888 0.144844673 0.149528828 0.154089854 0.157661538 0.160830535 0.170681238 0.173903270 0.183979167 0.188405910 0.195716489 0.197411899 0.215052726 0.218147985 0.229116623 0.234310325 0.242639929 0.256241335 0.267600457 0.300831311 0.320544966 0.359682226 0.409886282 0.418794784 0.459246745 0.514055497 0.541258048 0.587403668 0.606488466 0.632744159 0.662454255 0.678271264 0.741473861 0.753679783 0.756816630 0.760961417 0.774077603 0.775717781 0.783235399 0.787485829 0.803623875 0.804539358 0.815020769 0.819601259 0.831022196 0.847751633 0.851092373 0.856674063 0.868454639 0.876312692 0.894886451 0.900993740 0.907752420 0.911817276 0.914939104 0.918012839 0.939115771 0.966763350 0.977768116 1.378853551 1.530602554</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.20496984" y3="0.18982079" z3="1.82078142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.47864375" y3="-0.63557678" z3="1.69784043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.72990201" y3="0.95788628" z3="2.4554515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.3793017" y3="0.63795463" z3="0.82511793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.50519043" y3="-0.31735834" z3="2.44480842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.00229491" y3="-1.0019596" z3="1.7299863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.19474832" y3="0.53654682" z3="2.58659422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32369961" y3="-1.03626388" z3="3.78396261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.68808526" y3="-1.93212818" z3="3.64060546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.29541762" y3="-1.4230682" z3="4.13292542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7418219" y3="-0.16609678" z3="4.89178443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.28641875" y3="0.80086018" z3="4.95828269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68769609" y3="0.09625584" z3="4.6845727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.83660516" y3="-0.80383962" z3="6.28239348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15401339" y3="-0.69766517" z3="8.7060562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13102481" y3="-1.1195346" z3="8.99174908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.90413901" y3="0.06912662" z3="9.46506417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13606806" y3="-1.8479806" z3="8.79693366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.457011" y3="-2.62636917" z3="8.08013506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18436256" y3="-2.30195851" z3="9.80704091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30049681" y3="-1.43257789" z3="8.48509485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65829443" y3="-0.71968718" z3="9.25749511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2975317" y3="-0.87898517" z3="7.52907128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29262327" y3="-2.59555466" z3="8.37094743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.28191602" y3="-2.20285275" z3="8.05794955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.95653896" y3="-3.26930641" z3="7.55661369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46646207" y3="-3.40916142" z3="9.65318822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76753799" y3="-2.75982959" z3="10.49573226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52817787" y3="-3.91175238" z3="9.94222127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24022963" y3="-4.18842279" z3="9.53497678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50844727" y3="-1.84841937" z3="6.43228453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27457684" y3="-0.0623458" z3="7.3453593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5565594" y3="0.72356809" z3="7.08282053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78386076" y3="0.96381003" z3="6.04867293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.04448895" y3="1.56051167" z3="5.49245988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.80114632" y3="1.33183618" z3="5.8171397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.7068929" y3="-0.08181437" z3="5.70025449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48445064" y3="1.05209377" z3="7.54557334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58418604" y3="2.10121503" z3="7.8795495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.2459328" y3="0.47290171" z3="8.10278052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09439872" y3="0.51810162" z3="7.92279645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.95061272" y3="-0.47320362" z3="7.44850356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04132776" y3="0.3470264" z3="9.01127917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.95288341" y3="1.46542074" z3="7.53268228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00425937" y3="2.17600943" z3="6.52135377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34833949" y3="1.81322322" z3="8.40900174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.205,.1898,1.8208;-1.4786,-.6356,1.6978;-1.7299,.9579,2.4555;-2.3793,.638,.8251;-3.5052,-.3174,2.4448;-4.0023,-1.002,1.73;-4.1947,.5365,2.5866;-3.3237,-1.0363,3.784;-2.6881,-1.9321,3.6406;-4.2954,-1.4231,4.1329;-2.7418,-.1661,4.8918;-3.2864,.8009,4.9583;-1.6877,.0963,4.6846;-2.8366,-.8038,6.2824;-2.154,-.6977,8.7061;-3.131,-1.1195,8.9917;-1.9041,.0691,9.4651;-1.1361,-1.848,8.7969;-1.457,-2.6264,8.0801;-1.1844,-2.302,9.807;.3005,-1.4326,8.4851;.6583,-.7197,9.2575;.2975,-.879,7.5291;1.2926,-2.5956,8.3709;2.2819,-2.2029,8.0579;.9565,-3.2693,7.5566;1.4665,-3.4092,9.6532;1.7675,-2.7598,10.4957;.5282,-3.9118,9.9422;2.2402,-4.1884,9.535;-3.5084,-1.8484,6.4323;-2.2746,-.0623,7.3454;-1.5566,.7236,7.0828;-6.7839,.9638,6.0487;-6.0445,1.5605,5.4925;-7.8011,1.3318,5.8171;-6.7069,-.0818,5.7003;-6.4845,1.0521,7.5456;-6.5842,2.1012,7.8795;-7.2459,.4729,8.1028;-5.0944,.5181,7.9228;-4.9506,-.4732,7.4485;-5.0413,.347,9.0113;-3.9529,1.4654,7.5327;-4.0043,2.176,6.5214;-3.3483,1.8132,8.409;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721322656013</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">0.003767972953 0.000911356917 0.028602760601 0.008511879906</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="132">-0.024553514 -0.002518661 0.000133502 0.000168313 0.000407148 0.000971434 0.001546458 0.001684806 0.002062074 0.002428534 0.002590663 0.003634889 0.005079694 0.005812944 0.006063769 0.007820895 0.008039544 0.009159965 0.009553596 0.010898126 0.012185691 0.014207035 0.017005509 0.018952280 0.019491825 0.023142021 0.024943254 0.027489837 0.032170781 0.032226683 0.033539136 0.033906568 0.036275192 0.037808005 0.045877840 0.046330826 0.046694556 0.048634907 0.050443554 0.051047014 0.052509786 0.052725201 0.053515087 0.055011274 0.056895373 0.058106709 0.058303834 0.065575840 0.068369617 0.070285266 0.072399515 0.076403235 0.076920241 0.077561013 0.078085616 0.081604402 0.081757104 0.088011370 0.090552052 0.091812696 0.097246682 0.098853059 0.100067734 0.109081122 0.110941631 0.112355919 0.113396842 0.124499484 0.128509636 0.131491947 0.137599619 0.140371078 0.144845580 0.149522704 0.154173346 0.157780111 0.160981451 0.170884648 0.174069319 0.184138620 0.189075064 0.195729944 0.197412397 0.215068076 0.218153575 0.229118277 0.234522768 0.242660304 0.256265963 0.267949411 0.301853473 0.320872386 0.359955992 0.409886864 0.419578109 0.460298034 0.514146089 0.541304489 0.587410550 0.607045180 0.633176122 0.662618388 0.678588745 0.742913605 0.753695002 0.756814947 0.761001697 0.774078798 0.775720288 0.783363573 0.787492657 0.803625556 0.804593441 0.815044869 0.819653884 0.831411207 0.847787426 0.851127535 0.856717219 0.868653602 0.877412782 0.895063837 0.901003818 0.907823662 0.912013729 0.914939330 0.918048341 0.939893130 0.967534447 0.977782838 1.378881086 1.530617797</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.21725945" y3="0.19553843" z3="1.8213828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.49546295" y3="-0.63292687" z3="1.69398158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.73558822" y3="0.95995691" z3="2.45511536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39375286" y3="0.6459268" z3="0.82720317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.51699656" y3="-0.30674798" z3="2.44964303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02008316" y3="-0.98788116" z3="1.73561929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.20241787" y3="0.54976032" z3="2.59606288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.33334615" y3="-1.02917434" z3="3.78624261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7030774" y3="-1.92791215" z3="3.6386548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30544208" y3="-1.41156755" z3="4.13849096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74275803" y3="-0.16397791" z3="4.89305805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.28177904" y3="0.80583557" z3="4.96308054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6878582" y3="0.09308727" z3="4.68292599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.83631121" y3="-0.80318323" z3="6.28271934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15180911" y3="-0.69723249" z3="8.70638466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13628622" y3="-1.11047828" z3="9.00237672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.88963205" y3="0.07494229" z3="9.46355534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13658998" y3="-1.85187732" z3="8.79582252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45913373" y3="-2.63132744" z3="8.08077008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18511804" y3="-2.30196582" z3="9.80852814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30041905" y3="-1.43824899" z3="8.48307514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65677212" y3="-0.7242443" z3="9.25396364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29902518" y3="-0.88481906" z3="7.52710499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29299194" y3="-2.59827308" z3="8.37415016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27663221" y3="-2.20047164" z3="8.06685279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.9676469" y3="-3.27119986" z3="7.56168596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4664541" y3="-3.40940321" z3="9.65806387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77614886" y3="-2.75783554" z3="10.49843461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52413847" y3="-3.90568212" z3="9.95238663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23612948" y3="-4.19552838" z3="9.53769334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50784039" y3="-1.84773631" z3="6.43306397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27404887" y3="-0.06200842" z3="7.34585541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55526345" y3="0.72320413" z3="7.0834114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76577631" y3="0.94696646" z3="6.03436283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.02356443" y3="1.54201665" z3="5.48033412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.78436672" y3="1.30921616" z3="5.78853694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67971577" y3="-0.10297864" z3="5.69449765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47863824" y3="1.04923099" z3="7.53398235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58405751" y3="2.10436263" z3="7.85664993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24462585" y3="0.47448767" z3="8.09106797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0930668" y3="0.51851681" z3="7.924573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.94732822" y3="-0.4770946" z3="7.4600045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05099094" y3="0.35844035" z3="9.01917579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94803408" y3="1.46316798" z3="7.53621807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99855971" y3="2.17745985" z3="6.52721722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34374751" y3="1.81011567" z3="8.41390813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2173,.1955,1.8214;-1.4955,-.6329,1.694;-1.7356,.96,2.4551;-2.3938,.6459,.8272;-3.517,-.3067,2.4496;-4.0201,-.9879,1.7356;-4.2024,.5498,2.5961;-3.3333,-1.0292,3.7862;-2.7031,-1.9279,3.6387;-4.3054,-1.4116,4.1385;-2.7428,-.164,4.8931;-3.2818,.8058,4.9631;-1.6879,.0931,4.6829;-2.8363,-.8032,6.2827;-2.1518,-.6972,8.7064;-3.1363,-1.1105,9.0024;-1.8896,.0749,9.4636;-1.1366,-1.8519,8.7958;-1.4591,-2.6313,8.0808;-1.1851,-2.302,9.8085;.3004,-1.4382,8.4831;.6568,-.7242,9.254;.299,-.8848,7.5271;1.293,-2.5983,8.3742;2.2766,-2.2005,8.0669;.9676,-3.2712,7.5617;1.4665,-3.4094,9.6581;1.7761,-2.7578,10.4984;.5241,-3.9057,9.9524;2.2361,-4.1955,9.5377;-3.5078,-1.8477,6.4331;-2.274,-.062,7.3459;-1.5553,.7232,7.0834;-6.7658,.947,6.0344;-6.0236,1.542,5.4803;-7.7844,1.3092,5.7885;-6.6797,-.103,5.6945;-6.4786,1.0492,7.534;-6.5841,2.1044,7.8566;-7.2446,.4745,8.0911;-5.0931,.5185,7.9246;-4.9473,-.4771,7.46;-5.051,.3584,9.0192;-3.948,1.4632,7.5362;-3.9986,2.1775,6.5272;-3.3437,1.8101,8.4139;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721359708221</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">0.003656739480 0.000840443372 0.028612179552 0.008513308695</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="132">-0.024551790 -0.002247212 0.000133546 0.000169658 0.000406977 0.000976502 0.001546981 0.001686584 0.002067660 0.002427788 0.002597656 0.003666971 0.005113175 0.005821582 0.006133499 0.007857280 0.008614301 0.009381942 0.009571315 0.010978071 0.012568518 0.014377201 0.017004856 0.018964242 0.019505433 0.023153479 0.025003273 0.027552462 0.032188933 0.032461462 0.033547578 0.033905294 0.036279527 0.037812677 0.045881749 0.046334827 0.046782734 0.048734051 0.050474238 0.051072658 0.052512957 0.052751191 0.053760615 0.055277160 0.056917213 0.058107000 0.058306226 0.065575758 0.068362715 0.070327367 0.072439115 0.076405115 0.076924732 0.077557694 0.078090182 0.081603274 0.081755006 0.088017337 0.090584090 0.091843172 0.097234084 0.098853370 0.100087550 0.109151757 0.110950212 0.112365820 0.113456470 0.124517142 0.128513619 0.131522294 0.137613654 0.140375365 0.144855612 0.149521771 0.154269823 0.157796713 0.161111586 0.171018825 0.174215569 0.184148288 0.189315452 0.195755710 0.197453359 0.215142686 0.218159529 0.229123169 0.234517187 0.242671841 0.256285125 0.268415541 0.302320775 0.320976306 0.360058079 0.409908490 0.420593477 0.461615332 0.514327004 0.541596136 0.587544471 0.608015069 0.633665713 0.662667854 0.678735431 0.744277438 0.753697015 0.756834356 0.761024172 0.774088009 0.775727916 0.783432377 0.787499346 0.803625742 0.804635045 0.815150714 0.819705101 0.831427378 0.847789142 0.851129234 0.856729624 0.868823285 0.877501637 0.895158897 0.901006303 0.907829370 0.912107541 0.914943527 0.918075078 0.940510558 0.968008796 0.977784678 1.378901304 1.530621248</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.22966525" y3="0.20002839" z3="1.82262858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.51134155" y3="-0.6313294" z3="1.69124546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.74204367" y3="0.96150021" z3="2.45542477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.40817698" y3="0.65267073" z3="0.82969893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.5292687" y3="-0.29734694" z3="2.45536455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03803576" y3="-0.97509905" z3="1.74230159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.21045467" y3="0.56204893" z3="2.60541466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.34385549" y3="-1.02236772" z3="3.79051864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71795034" y3="-1.92394898" z3="3.63930675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3165865" y3="-1.40062455" z3="4.14571088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74426023" y3="-0.16138039" z3="4.89599768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.27623592" y3="0.81207402" z3="4.96886272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68841311" y3="0.08831241" z3="4.68216817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.83665491" y3="-0.80090105" z3="6.28560872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15013787" y3="-0.69564181" z3="8.70875358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12908807" y3="-1.11264444" z3="8.99877317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.89404195" y3="0.07172985" z3="9.466422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13533483" y3="-1.84943998" z3="8.79832654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45920827" y3="-2.62840374" z3="8.08331866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18369997" y3="-2.30094472" z3="9.80969338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30178245" y3="-1.43767697" z3="8.48493042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65866769" y3="-0.72243556" z3="9.25423988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30005195" y3="-0.88746365" z3="7.52693917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29304548" y3="-2.60106404" z3="8.37648743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.28152932" y3="-2.20936255" z3="8.06226228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.95759188" y3="-3.27797515" z3="7.56502522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46714312" y3="-3.40976483" z3="9.66192593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76403418" y3="-2.75841322" z3="10.50126218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.53193386" y3="-3.9136033" z3="9.95127602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24174378" y3="-4.1861977" z3="9.54862811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50823966" y3="-1.84517288" z3="6.43649232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27341772" y3="-0.05916393" z3="7.34877363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55332439" y3="0.72447704" z3="7.08474969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74861362" y3="0.93046532" z3="6.01789505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.00282767" y3="1.52070527" z3="5.46254577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.76134527" y3="1.29154631" z3="5.76603632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66366896" y3="-0.12039243" z3="5.68836032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47366647" y3="1.04519162" z3="7.51677513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.581797" y3="2.10370948" z3="7.82803775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24382982" y3="0.47607802" z3="8.07495423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08943602" y3="0.51970489" z3="7.92797984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.93651413" y3="-0.48151345" z3="7.47378995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05714708" y3="0.37081869" z3="9.02521126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94141901" y3="1.46249653" z3="7.54203793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99251981" y3="2.17979778" z3="6.53421122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33927186" y3="1.80737314" z3="8.42152176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2297,.2,1.8226;-1.5113,-.6313,1.6912;-1.742,.9615,2.4554;-2.4082,.6527,.8297;-3.5293,-.2973,2.4554;-4.038,-.9751,1.7423;-4.2105,.562,2.6054;-3.3439,-1.0224,3.7905;-2.718,-1.9239,3.6393;-4.3166,-1.4006,4.1457;-2.7443,-.1614,4.896;-3.2762,.8121,4.9689;-1.6884,.0883,4.6822;-2.8367,-.8009,6.2856;-2.1501,-.6956,8.7088;-3.1291,-1.1126,8.9988;-1.894,.0717,9.4664;-1.1353,-1.8494,8.7983;-1.4592,-2.6284,8.0833;-1.1837,-2.3009,9.8097;.3018,-1.4377,8.4849;.6587,-.7224,9.2542;.3001,-.8875,7.5269;1.293,-2.6011,8.3765;2.2815,-2.2094,8.0623;.9576,-3.278,7.565;1.4671,-3.4098,9.6619;1.764,-2.7584,10.5013;.5319,-3.9136,9.9513;2.2417,-4.1862,9.5486;-3.5082,-1.8452,6.4365;-2.2734,-.0592,7.3488;-1.5533,.7245,7.0847;-6.7486,.9305,6.0179;-6.0028,1.5207,5.4625;-7.7613,1.2915,5.766;-6.6637,-.1204,5.6884;-6.4737,1.0452,7.5168;-6.5818,2.1037,7.828;-7.2438,.4761,8.075;-5.0894,.5197,7.928;-4.9365,-.4815,7.4738;-5.0571,.3708,9.0252;-3.9414,1.4625,7.542;-3.9925,2.1798,6.5342;-3.3393,1.8074,8.4215;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721386262948</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">0.003885380967 0.000972331894 0.032323165261 0.008512920779</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="132">-0.024557838 -0.003052867 0.000143825 0.000171809 0.000429527 0.001027871 0.001547013 0.001697605 0.002118442 0.002428562 0.002606562 0.003714864 0.005231790 0.005825558 0.006222184 0.007931555 0.008908643 0.009508173 0.010167040 0.011072089 0.012881487 0.014612762 0.017010777 0.018962933 0.019550910 0.023213667 0.025079444 0.027679648 0.032218950 0.032839105 0.033560912 0.033916347 0.036284119 0.037824526 0.045880141 0.046341164 0.046939426 0.048780491 0.050484506 0.051129437 0.052520380 0.052821834 0.053814102 0.055669268 0.056933170 0.058107480 0.058310963 0.065576040 0.068393717 0.070377442 0.072457146 0.076406925 0.076928021 0.077734950 0.078133165 0.081604406 0.081754815 0.088032214 0.090665391 0.091848469 0.097473130 0.098862957 0.100085791 0.109281231 0.110950875 0.112377030 0.113533599 0.124608508 0.128515837 0.131526857 0.137617152 0.140385525 0.144939154 0.149519930 0.154329773 0.157822909 0.161238296 0.171117514 0.174459372 0.184151211 0.189301002 0.195774784 0.197506314 0.215367843 0.218213051 0.229126359 0.234650808 0.242693202 0.256324129 0.268408260 0.302361608 0.320974521 0.360056761 0.409918795 0.421627760 0.462988226 0.514560671 0.542704043 0.587914493 0.609320105 0.634193350 0.662666445 0.678901649 0.745352641 0.753878608 0.756837197 0.761034390 0.774094333 0.775727965 0.783432028 0.787504178 0.803636927 0.804660202 0.815146811 0.819711603 0.831487956 0.847795735 0.851135346 0.856730993 0.868960984 0.878220840 0.895174213 0.901009873 0.908003660 0.912156680 0.914963025 0.918076502 0.940511159 0.968123158 0.977793622 1.378957381 1.530622836</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.2405912" y3="0.20431492" z3="1.823705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.52830859" y3="-0.63137423" z3="1.68968083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.74770727" y3="0.96317077" z3="2.45595995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.41944599" y3="0.65890241" z3="0.83174027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.54107166" y3="-0.28672931" z3="2.46036457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.05646585" y3="-0.9607046" z3="1.74831271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.21631734" y3="0.57653631" z3="2.61450803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35478606" y3="-1.01501936" z3="3.79375978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73581311" y3="-1.92038568" z3="3.63924057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32847604" y3="-1.38778939" z3="4.15234995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7462897" y3="-0.15911468" z3="4.89807489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.27339259" y3="0.81686918" z3="4.97379446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68983113" y3="0.08598328" z3="4.68089183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.83690927" y3="-0.80004701" z3="6.28712925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14778935" y3="-0.69486756" z3="8.71022217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13155393" y3="-1.10602125" z3="9.00809223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.88320148" y3="0.07636069" z3="9.46620651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13527632" y3="-1.85154204" z3="8.79881135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4602017" y3="-2.6299983" z3="8.08408434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18337598" y3="-2.30224802" z3="9.81072108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30217242" y3="-1.44136059" z3="8.48491324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66103311" y3="-0.7252778" z3="9.25368572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30094965" y3="-0.89122239" z3="7.52701488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29282237" y3="-2.60462724" z3="8.37873719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27835692" y3="-2.2116693" z3="8.06563581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.96163155" y3="-3.28196255" z3="7.57009317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46819082" y3="-3.40958488" z3="9.66631175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78234541" y3="-2.75341486" z3="10.50389323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52405646" y3="-3.90301389" z3="9.96582359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23724245" y3="-4.19860281" z3="9.5471732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50862847" y3="-1.84426582" z3="6.4384349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27193322" y3="-0.05940709" z3="7.34971126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55216789" y3="0.72431205" z3="7.08575512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72964505" y3="0.91479549" z3="6.00557628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.98082037" y3="1.50290834" z3="5.45270517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.74772372" y3="1.2684045" z3="5.73371316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63530031" y3="-0.13900842" z3="5.68368976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4690994" y3="1.04175879" z3="7.50562709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57830465" y3="2.0969227" z3="7.80972634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24339769" y3="0.4739592" z3="8.05732888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08939378" y3="0.52233665" z3="7.92803208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.93486325" y3="-0.47815119" z3="7.48097829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06354803" y3="0.37709562" z3="9.02065402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93846014" y3="1.46376213" z3="7.54609726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98637217" y3="2.18508462" z3="6.54140562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33630727" y3="1.80438881" z3="8.42752147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2406,.2043,1.8237;-1.5283,-.6314,1.6897;-1.7477,.9632,2.456;-2.4194,.6589,.8317;-3.5411,-.2867,2.4604;-4.0565,-.9607,1.7483;-4.2163,.5765,2.6145;-3.3548,-1.015,3.7938;-2.7358,-1.9204,3.6392;-4.3285,-1.3878,4.1523;-2.7463,-.1591,4.8981;-3.2734,.8169,4.9738;-1.6898,.086,4.6809;-2.8369,-.8,6.2871;-2.1478,-.6949,8.7102;-3.1316,-1.106,9.0081;-1.8832,.0764,9.4662;-1.1353,-1.8515,8.7988;-1.4602,-2.63,8.0841;-1.1834,-2.3022,9.8107;.3022,-1.4414,8.4849;.661,-.7253,9.2537;.3009,-.8912,7.527;1.2928,-2.6046,8.3787;2.2784,-2.2117,8.0656;.9616,-3.282,7.5701;1.4682,-3.4096,9.6663;1.7823,-2.7534,10.5039;.5241,-3.903,9.9658;2.2372,-4.1986,9.5472;-3.5086,-1.8443,6.4384;-2.2719,-.0594,7.3497;-1.5522,.7243,7.0858;-6.7296,.9148,6.0056;-5.9808,1.5029,5.4527;-7.7477,1.2684,5.7337;-6.6353,-.139,5.6837;-6.4691,1.0418,7.5056;-6.5783,2.0969,7.8097;-7.2434,.474,8.0573;-5.0894,.5223,7.928;-4.9349,-.4782,7.481;-5.0635,.3771,9.0207;-3.9385,1.4638,7.5461;-3.9864,2.1851,6.5414;-3.3363,1.8044,8.4275;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721404624053</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">0.005906187328 0.001168540931 0.030645617174 0.008511803121</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="132">-0.024566924 -0.004099332 0.000143688 0.000172005 0.000483588 0.001170622 0.001547348 0.001734121 0.002241882 0.002435485 0.002607623 0.003753585 0.005400623 0.005827354 0.006273211 0.008085790 0.009031461 0.009514974 0.010746698 0.011549712 0.012939836 0.014823979 0.017019639 0.019031669 0.019634139 0.023275485 0.025157262 0.027774371 0.032246293 0.033186025 0.033568375 0.033954976 0.036289113 0.037844464 0.045881284 0.046345505 0.047043051 0.048805386 0.050485838 0.051189226 0.052524534 0.052910163 0.053810363 0.055843014 0.056987793 0.058106793 0.058323256 0.065576199 0.068567093 0.070441086 0.072454864 0.076424696 0.076926413 0.078011920 0.078684765 0.081604594 0.081753237 0.088091310 0.090716312 0.091892682 0.098427541 0.098975383 0.100150604 0.109528908 0.110954296 0.112387297 0.113614435 0.124854992 0.128521668 0.131526562 0.137616821 0.140394018 0.145139980 0.149608384 0.154331967 0.157825957 0.161305026 0.171170616 0.174659588 0.184156996 0.189531711 0.195785308 0.198130399 0.215701204 0.218266335 0.229183117 0.234938200 0.242705841 0.256438728 0.269102301 0.302369534 0.321016247 0.360081597 0.410027657 0.422421891 0.464036721 0.514689396 0.544170001 0.588175074 0.610558229 0.634728738 0.663118773 0.678978061 0.745936332 0.754340294 0.756888429 0.761041850 0.774163467 0.775732579 0.783520100 0.787521092 0.803666040 0.804848208 0.815147885 0.819714616 0.832221036 0.847811333 0.851139688 0.856745726 0.869008293 0.880766715 0.895174854 0.901014149 0.908786623 0.912189160 0.914987927 0.918092015 0.940506329 0.968121741 0.977797834 1.378978276 1.530623084</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.2515436" y3="0.21000316" z3="1.82564025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54108399" y3="-0.62688876" z3="1.68731483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.75316589" y3="0.96532197" z3="2.45715753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.43229167" y3="0.66678218" z3="0.83511687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.55121683" y3="-0.27800837" z3="2.46524881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.07089234" y3="-0.94862922" z3="1.75336318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.22387243" y3="0.58664594" z3="2.62314414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36344577" y3="-1.00935001" z3="3.79650285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74740402" y3="-1.91631522" z3="3.63810982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33733023" y3="-1.37947631" z3="4.15701481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74820801" y3="-0.15735261" z3="4.90023641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.27018254" y3="0.82101641" z3="4.97879635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69138854" y3="0.08264775" z3="4.68020175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.83782862" y3="-0.79888213" z3="6.2890079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14668775" y3="-0.69430915" z3="8.71162885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12779129" y3="-1.10588211" z3="9.00726602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.88368589" y3="0.07418261" z3="9.46728294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13561731" y3="-1.85199365" z3="8.79915541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46308874" y3="-2.63039184" z3="8.08471128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18394887" y3="-2.30263245" z3="9.81122858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30258998" y3="-1.44393978" z3="8.48354021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66059801" y3="-0.72657026" z3="9.25044291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30193266" y3="-0.89618688" z3="7.52420927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29313468" y3="-2.60736105" z3="8.38027676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27877507" y3="-2.21468805" z3="8.06588119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.96169596" y3="-3.28693121" z3="7.57282019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46869784" y3="-3.4096476" z3="9.66955396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77075407" y3="-2.75356666" z3="10.50411901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.53242537" y3="-3.90937272" z3="9.96496243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24114871" y3="-4.18935152" z3="9.5573921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5105019" y3="-1.84229462" z3="6.44062932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27184908" y3="-0.05847363" z3="7.35148665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55129053" y3="0.72432854" z3="7.08637305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71362722" y3="0.8958163" z3="5.9874971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.96206713" y3="1.48270494" z3="5.43767149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.72290757" y3="1.24733974" z3="5.71412203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.61508032" y3="-0.16241136" z3="5.67854389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46313195" y3="1.04106327" z3="7.49141337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58086214" y3="2.10891778" z3="7.77908072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24196429" y3="0.48067781" z3="8.04573019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08657191" y3="0.52416093" z3="7.93460484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.92691017" y3="-0.48586308" z3="7.50172233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07394796" y3="0.396676" z3="9.03718872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93274917" y3="1.46219863" z3="7.55084428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98106549" y3="2.18526692" z3="6.54700897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33051998" y3="1.80147562" z3="8.43264468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2515,.21,1.8256;-1.5411,-.6269,1.6873;-1.7532,.9653,2.4572;-2.4323,.6668,.8351;-3.5512,-.278,2.4652;-4.0709,-.9486,1.7534;-4.2239,.5866,2.6231;-3.3634,-1.0094,3.7965;-2.7474,-1.9163,3.6381;-4.3373,-1.3795,4.157;-2.7482,-.1574,4.9002;-3.2702,.821,4.9788;-1.6914,.0826,4.6802;-2.8378,-.7989,6.289;-2.1467,-.6943,8.7116;-3.1278,-1.1059,9.0073;-1.8837,.0742,9.4673;-1.1356,-1.852,8.7992;-1.4631,-2.6304,8.0847;-1.1839,-2.3026,9.8112;.3026,-1.4439,8.4835;.6606,-.7266,9.2504;.3019,-.8962,7.5242;1.2931,-2.6074,8.3803;2.2788,-2.2147,8.0659;.9617,-3.2869,7.5728;1.4687,-3.4096,9.6696;1.7708,-2.7536,10.5041;.5324,-3.9094,9.965;2.2411,-4.1894,9.5574;-3.5105,-1.8423,6.4406;-2.2718,-.0585,7.3515;-1.5513,.7243,7.0864;-6.7136,.8958,5.9875;-5.9621,1.4827,5.4377;-7.7229,1.2473,5.7141;-6.6151,-.1624,5.6785;-6.4631,1.0411,7.4914;-6.5809,2.1089,7.7791;-7.242,.4807,8.0457;-5.0866,.5242,7.9346;-4.9269,-.4859,7.5017;-5.0739,.3967,9.0372;-3.9327,1.4622,7.5508;-3.9811,2.1853,6.547;-3.3305,1.8015,8.4326;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721447548771</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">0.005921194178 0.001227786194 0.033546340659 0.008512141243</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="132">-0.024584772 -0.003356155 0.000143872 0.000172082 0.000503565 0.001214986 0.001547328 0.001737669 0.002275964 0.002441480 0.002608931 0.003759878 0.005438692 0.005838474 0.006287082 0.008173916 0.009115192 0.009514655 0.010798038 0.011964914 0.012940227 0.014899717 0.017018130 0.019202451 0.019699489 0.023288860 0.025205857 0.027779880 0.032263323 0.033299676 0.033567913 0.033978824 0.036291493 0.037854082 0.045884864 0.046345111 0.047047010 0.048808119 0.050485690 0.051218162 0.052526559 0.052941137 0.053837475 0.055851775 0.057036772 0.058106247 0.058332318 0.065578186 0.068601999 0.070449131 0.072462995 0.076435825 0.076933973 0.078032015 0.079559593 0.081604070 0.081752616 0.088114604 0.090714160 0.092102924 0.098770145 0.099613975 0.100809440 0.109780911 0.110968876 0.112395227 0.113651031 0.124971512 0.128533025 0.131526545 0.137617455 0.140393808 0.145336675 0.149880029 0.154361417 0.158059014 0.161313908 0.171177346 0.174742217 0.184175912 0.189895355 0.195784465 0.199666546 0.215896498 0.218338829 0.229330676 0.235015161 0.242713730 0.256714296 0.271810059 0.302430943 0.321093499 0.360136633 0.410411183 0.422637003 0.464389636 0.514699883 0.545138169 0.588214430 0.610931208 0.634959300 0.663868535 0.679010734 0.746099607 0.754638354 0.757236110 0.761056063 0.774296955 0.775753402 0.783701703 0.787553181 0.803683220 0.805254566 0.815428744 0.819735987 0.833848814 0.847823541 0.851139827 0.856766123 0.869009335 0.883708574 0.895176622 0.901019905 0.910318098 0.912218555 0.915042731 0.918130362 0.940887521 0.968182479 0.977797833 1.378978096 1.530625388</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.2627883" y3="0.21458833" z3="1.82742574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55739832" y3="-0.62565296" z3="1.68574306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.75982099" y3="0.96709821" z3="2.45909244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.444742" y3="0.67409503" z3="0.83832672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.56279307" y3="-0.26857732" z3="2.47036353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.08768546" y3="-0.93594425" z3="1.75920613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23048093" y3="0.59913913" z3="2.63145457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37410768" y3="-1.00242221" z3="3.80021895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76340131" y3="-1.91222791" z3="3.6390875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34858615" y3="-1.3680618" z3="4.16346367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7512368" y3="-0.15468719" z3="4.90282128">
                           <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="a13" x3="-1.69342222" y3="0.07912652" z3="4.68017658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84050262" y3="-0.79688" z3="6.2912668">
                           <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="H" id="a17" x3="-1.87607078" y3="0.07479264" z3="9.46764122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13454116" y3="-1.8535474" z3="8.79970999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46159632" y3="-2.63135029" z3="8.08578854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18232793" y3="-2.30378661" z3="9.81189457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3027328" y3="-1.44546728" z3="8.48396461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66045845" y3="-0.72647677" z3="9.24926046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30177938" y3="-0.89998399" z3="7.5233057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2928571" y3="-2.60985435" z3="8.3823623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27998087" y3="-2.2203808" z3="8.06418508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.95702994" y3="-3.2921431" z3="7.5770955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46957947" y3="-3.40885573" z3="9.67342116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.24152146" y3="-4.19292822" z3="9.56072462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5146845" y3="-1.83922341" z3="6.44373333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27023865" y3="-0.0585162" z3="7.35293745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54926753" y3="0.72348168" z3="7.08707249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.69209019" y3="0.87931035" z3="5.97600947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.93582054" y3="1.45851938" z3="5.42255765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.70533581" y3="1.2258647" z3="5.68057569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.59090811" y3="-0.17800397" z3="5.67572047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.45994375" y3="1.03701305" z3="7.47680607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57459103" y3="2.09739798" z3="7.75692041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24378874" y3="0.48079344" z3="8.02857142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08633343" y3="0.52854656" z3="7.93772457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.92198427" y3="-0.48159201" z3="7.51400376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07982082" y3="0.40740379" z3="9.03498321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92960615" y3="1.46515394" z3="7.55781127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.976528" y3="2.19171757" z3="6.55628852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32562369" y3="1.79957279" z3="8.44023441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2628,.2146,1.8274;-1.5574,-.6257,1.6857;-1.7598,.9671,2.4591;-2.4447,.6741,.8383;-3.5628,-.2686,2.4704;-4.0877,-.9359,1.7592;-4.2305,.5991,2.6315;-3.3741,-1.0024,3.8002;-2.7634,-1.9122,3.6391;-4.3486,-1.3681,4.1635;-2.7512,-.1547,4.9028;-3.2672,.8268,4.9831;-1.6934,.0791,4.6802;-2.8405,-.7969,6.2913;-2.1441,-.6948,8.7126;-3.1274,-1.1029,9.0121;-1.8761,.0748,9.4676;-1.1345,-1.8535,8.7997;-1.4616,-2.6314,8.0858;-1.1823,-2.3038,9.8119;.3027,-1.4455,8.484;.6605,-.7265,9.2493;.3018,-.9,7.5233;1.2929,-2.6099,8.3824;2.28,-2.2204,8.0642;.957,-3.2921,7.5771;1.4696,-3.4089,9.6734;1.7768,-2.7498,10.5078;.53,-3.9058,9.9723;2.2415,-4.1929,9.5607;-3.5147,-1.8392,6.4437;-2.2702,-.0585,7.3529;-1.5493,.7235,7.0871;-6.6921,.8793,5.976;-5.9358,1.4585,5.4226;-7.7053,1.2259,5.6806;-6.5909,-.178,5.6757;-6.4599,1.037,7.4768;-6.5746,2.0974,7.7569;-7.2438,.4808,8.0286;-5.0863,.5285,7.9377;-4.922,-.4816,7.514;-5.0798,.4074,9.035;-3.9296,1.4652,7.5578;-3.9765,2.1917,6.5563;-3.3256,1.7996,8.4402;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721517281124</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">0.005073866277 0.001007307865 0.031015399582 0.008513666294</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="132">-0.024608288 -0.002577684 0.000150577 0.000173161 0.000526715 0.001232290 0.001548111 0.001737626 0.002282335 0.002442088 0.002609864 0.003762634 0.005439813 0.005863354 0.006293796 0.008181901 0.009162354 0.009517739 0.010797142 0.012030056 0.012964476 0.014903714 0.017043774 0.019321940 0.019723926 0.023291800 0.025233688 0.027785895 0.032264259 0.033313552 0.033574398 0.033978176 0.036292009 0.037857437 0.045889227 0.046350544 0.047058198 0.048810027 0.050488897 0.051215718 0.052526084 0.052937534 0.053850370 0.055894158 0.057091479 0.058107290 0.058346784 0.065590676 0.068705094 0.070464294 0.072469307 0.076440456 0.076947004 0.078034360 0.080153923 0.081619677 0.081753009 0.088113213 0.090744853 0.092452805 0.098796891 0.099737205 0.101851621 0.110025615 0.111043381 0.112406156 0.113659616 0.125062038 0.128557324 0.131531197 0.137617550 0.140397537 0.145390468 0.150131578 0.154465944 0.158401505 0.161313750 0.171177142 0.174748890 0.184197118 0.190003319 0.195788058 0.200814240 0.215920717 0.218356121 0.229384036 0.235020275 0.242709795 0.256817771 0.273080411 0.302445589 0.321142525 0.360169916 0.410756920 0.422646585 0.464428311 0.514711851 0.545274585 0.588262477 0.610927364 0.634985735 0.664983037 0.679011905 0.746110173 0.754649556 0.757882167 0.761092600 0.774412020 0.775776469 0.783813077 0.787568003 0.803690298 0.805491257 0.815576945 0.819750519 0.835713950 0.847825617 0.851153062 0.856781850 0.869013304 0.885353197 0.895190929 0.901025699 0.912109025 0.912889245 0.915167032 0.918166025 0.941332929 0.968257692 0.977800592 1.379005083 1.530626925</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.2729643" y3="0.22015545" z3="1.82923149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.57158677" y3="-0.62302782" z3="1.68394862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.76438841" y3="0.96926347" z3="2.46036037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.45567616" y3="0.68189283" z3="0.8413122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57307465" y3="-0.25870194" z3="2.47555973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.10284652" y3="-0.92302313" z3="1.76496673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23726242" y3="0.61127367" z3="2.64040037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38324322" y3="-0.99567694" z3="3.80356176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77682049" y3="-1.90791805" z3="3.63913377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35825626" y3="-1.35802865" z3="4.16912912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7534056" y3="-0.15205933" z3="4.90541814">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69523245" y3="0.07748704" z3="4.68002121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84128747" y3="-0.79515472" z3="6.29367063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14365322" y3="-0.69291851" z3="8.71481025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12580986" y3="-1.10062599" z3="9.01382884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.87593908" y3="0.07538127" z3="9.46929327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1359465" y3="-1.85353359" z3="8.80059372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46715878" y3="-2.63123432" z3="8.08660236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18308572" y3="-2.30418565" z3="9.812515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30274824" y3="-1.44887413" z3="8.48190852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66417255" y3="-0.72838869" z3="9.24612223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30150446" y3="-0.9043821" z3="7.52079384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29198763" y3="-2.61414462" z3="8.38242609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27677737" y3="-2.22330282" z3="8.06542608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.95993681" y3="-3.29715767" z3="7.57928464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46906177" y3="-3.40922398" z3="9.67599034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7761974" y3="-2.74716687" z3="10.50719043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52999423" y3="-3.90516125" z3="9.97751054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24095477" y3="-4.19234442" z3="9.56544133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51719868" y3="-1.83650349" z3="6.44656975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26934233" y3="-0.05759842" z3="7.35451543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54811558" y3="0.72399946" z3="7.0880491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.67497069" y3="0.85808699" z3="5.96042212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.91682948" y3="1.43712704" z3="5.41148108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.68164783" y3="1.1990799" z3="5.6608618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.56697165" y3="-0.20689357" z3="5.6758004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.45115752" y3="1.03441964" z3="7.46357853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57351274" y3="2.10743171" z3="7.72590501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23918622" y3="0.4836717" z3="8.01319889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08404361" y3="0.53137687" z3="7.94020019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91582987" y3="-0.48462638" z3="7.52945684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09065668" y3="0.42392564" z3="9.04258054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92473599" y3="1.46530732" z3="7.56188757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97006206" y3="2.19503253" z3="6.56296174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32063116" y3="1.7957873" z3="8.44575674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.273,.2202,1.8292;-1.5716,-.623,1.6839;-1.7644,.9693,2.4604;-2.4557,.6819,.8413;-3.5731,-.2587,2.4756;-4.1028,-.923,1.765;-4.2373,.6113,2.6404;-3.3832,-.9957,3.8036;-2.7768,-1.9079,3.6391;-4.3583,-1.358,4.1691;-2.7534,-.1521,4.9054;-3.2648,.8316,4.9882;-1.6952,.0775,4.68;-2.8413,-.7952,6.2937;-2.1437,-.6929,8.7148;-3.1258,-1.1006,9.0138;-1.8759,.0754,9.4693;-1.1359,-1.8535,8.8006;-1.4672,-2.6312,8.0866;-1.1831,-2.3042,9.8125;.3027,-1.4489,8.4819;.6642,-.7284,9.2461;.3015,-.9044,7.5208;1.292,-2.6141,8.3824;2.2768,-2.2233,8.0654;.9599,-3.2972,7.5793;1.4691,-3.4092,9.676;1.7762,-2.7472,10.5072;.53,-3.9052,9.9775;2.241,-4.1923,9.5654;-3.5172,-1.8365,6.4466;-2.2693,-.0576,7.3545;-1.5481,.724,7.088;-6.675,.8581,5.9604;-5.9168,1.4371,5.4115;-7.6816,1.1991,5.6609;-6.567,-.2069,5.6758;-6.4512,1.0344,7.4636;-6.5735,2.1074,7.7259;-7.2392,.4837,8.0132;-5.084,.5314,7.9402;-4.9158,-.4846,7.5295;-5.0907,.4239,9.0426;-3.9247,1.4653,7.5619;-3.9701,2.195,6.563;-3.3206,1.7958,8.4458;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721570653193</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">0.004749470233 0.000996851076 0.033815149918 0.008512608944</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="132">-0.024604083 -0.002494433 0.000150383 0.000173800 0.000534778 0.001232966 0.001548426 0.001783080 0.002293446 0.002449880 0.002611356 0.003762273 0.005486229 0.005954712 0.006325601 0.008189310 0.009183006 0.009538993 0.010822304 0.012029319 0.012963367 0.014905738 0.017120478 0.019403844 0.019724922 0.023332920 0.025250818 0.027814549 0.032264538 0.033313878 0.033593415 0.033982008 0.036292041 0.037857528 0.045888660 0.046362624 0.047122026 0.048810208 0.050503504 0.051217005 0.052527650 0.052951332 0.053852422 0.056003345 0.057147855 0.058110515 0.058370571 0.065612874 0.068753576 0.070472816 0.072467977 0.076440888 0.076962900 0.078035668 0.080494407 0.081635610 0.081751986 0.088132593 0.090804160 0.092795521 0.098805639 0.099744748 0.102457436 0.110200438 0.111268337 0.112425739 0.113659093 0.125107497 0.128583731 0.131560338 0.137617655 0.140407514 0.145401814 0.150276332 0.154594219 0.158615939 0.161315973 0.171177719 0.174748779 0.184225244 0.190052980 0.195788623 0.201636007 0.215916503 0.218361008 0.229400868 0.235018809 0.242717758 0.256918882 0.273982714 0.302445582 0.321143901 0.360174043 0.411182948 0.422658369 0.464430075 0.514741193 0.545277925 0.588488676 0.611001708 0.634985665 0.665752325 0.679017126 0.746115824 0.754670835 0.758466224 0.761163953 0.774515426 0.775806278 0.783876636 0.787575764 0.803692787 0.805618914 0.815684448 0.819752061 0.836864326 0.847825627 0.851169786 0.856786959 0.869019745 0.886215995 0.895237343 0.901035213 0.912174069 0.914577833 0.915946287 0.918182044 0.942566865 0.968286998 0.977800406 1.379034113 1.530626984</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.28232819" y3="0.22449014" z3="1.83097522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58218382" y3="-0.61938361" z3="1.68308594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.77105987" y3="0.97182139" z3="2.46198649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.46642147" y3="0.68813193" z3="0.84419956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58201704" y3="-0.25234932" z3="2.47902439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.1148399" y3="-0.91407058" z3="1.76880701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24354285" y3="0.61894027" z3="2.64595873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39151515" y3="-0.99085599" z3="3.80595372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.78786697" y3="-1.90439484" z3="3.6392836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36656905" y3="-1.35064658" z3="4.17343831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75637376" y3="-0.15030207" z3="4.90699296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2625333" y3="0.83581758" z3="4.99122427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69754285" y3="0.07386682" z3="4.67985743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84493529" y3="-0.79346092" z3="6.29494781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14233444" y3="-0.69470221" z3="8.71465744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.1267787" y3="-1.09867273" z3="9.01739084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.86898046" y3="0.07410724" z3="9.46902995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13585859" y3="-1.85625221" z3="8.7980906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46531886" y3="-2.63195646" z3="8.08370045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18273869" y3="-2.30765823" z3="9.80977995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30117393" y3="-1.44977837" z3="8.48094643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65728127" y3="-0.72925004" z3="9.24372286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.300117" y3="-0.90686609" z3="7.5189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29102071" y3="-2.61398429" z3="8.38358699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27780254" y3="-2.22596735" z3="8.06250719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.95445644" y3="-3.29980206" z3="7.58157916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4687418" y3="-3.40739233" z3="9.67792921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77317002" y3="-2.74476428" z3="10.50883774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.53129007" y3="-3.90505075" z3="9.97766658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24175501" y3="-4.18996601" z3="9.56942132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52244507" y3="-1.83354831" z3="6.44848936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27024578" y3="-0.05752821" z3="7.35575263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54795922" y3="0.72272764" z3="7.08865182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.65254729" y3="0.83979987" z3="5.94779039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.88864817" y3="1.41076844" z3="5.39690788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66100647" y3="1.17706306" z3="5.62704665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.54114733" y3="-0.22303591" z3="5.67303566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.44924354" y3="1.03500939" z3="7.45155094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57093436" y3="2.10219272" z3="7.70447565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24299378" y3="0.49102418" z3="8.00180194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0832108" y3="0.53696221" z3="7.95222332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.90980818" y3="-0.48327261" z3="7.55467862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09838807" y3="0.44201218" z3="9.0540623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92043799" y3="1.46717185" z3="7.57118792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96661443" y3="2.19869333" z3="6.57297814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31340787" y3="1.79476833" z3="8.45377286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2823,.2245,1.831;-1.5822,-.6194,1.6831;-1.7711,.9718,2.462;-2.4664,.6881,.8442;-3.582,-.2523,2.479;-4.1148,-.9141,1.7688;-4.2435,.6189,2.646;-3.3915,-.9909,3.806;-2.7879,-1.9044,3.6393;-4.3666,-1.3506,4.1734;-2.7564,-.1503,4.907;-3.2625,.8358,4.9912;-1.6975,.0739,4.6799;-2.8449,-.7935,6.2949;-2.1423,-.6947,8.7147;-3.1268,-1.0987,9.0174;-1.869,.0741,9.469;-1.1359,-1.8563,8.7981;-1.4653,-2.632,8.0837;-1.1827,-2.3077,9.8098;.3012,-1.4498,8.4809;.6573,-.7293,9.2437;.3001,-.9069,7.5189;1.291,-2.614,8.3836;2.2778,-2.226,8.0625;.9545,-3.2998,7.5816;1.4687,-3.4074,9.6779;1.7732,-2.7448,10.5088;.5313,-3.9051,9.9777;2.2418,-4.19,9.5694;-3.5224,-1.8335,6.4485;-2.2702,-.0575,7.3558;-1.548,.7227,7.0887;-6.6525,.8398,5.9478;-5.8886,1.4108,5.3969;-7.661,1.1771,5.627;-6.5411,-.223,5.673;-6.4492,1.035,7.4516;-6.5709,2.1022,7.7045;-7.243,.491,8.0018;-5.0832,.537,7.9522;-4.9098,-.4833,7.5547;-5.0984,.442,9.0541;-3.9204,1.4672,7.5712;-3.9666,2.1987,6.573;-3.3134,1.7948,8.4538;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721621092395</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">0.007201745636 0.001027455986 0.031137655698 0.008512769779</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="132">-0.024599648 -0.002674785 0.000150362 0.000174402 0.000536067 0.001246397 0.001551421 0.001860325 0.002312185 0.002506760 0.002623190 0.003761309 0.005572806 0.006062110 0.006448589 0.008226742 0.009181516 0.009570277 0.010870156 0.012094774 0.013126117 0.014918715 0.017283201 0.019430279 0.019736146 0.023449033 0.025264716 0.027858117 0.032269088 0.033313199 0.033619063 0.033993425 0.036292111 0.037857460 0.045891971 0.046372030 0.047227883 0.048810558 0.050537643 0.051230080 0.052533564 0.052997726 0.053853656 0.056180284 0.057239981 0.058130763 0.058433513 0.065660115 0.069023314 0.070563030 0.072472914 0.076442451 0.076987884 0.078039550 0.080716983 0.081677935 0.081753988 0.088172925 0.090866960 0.093166602 0.098810610 0.099744614 0.102906121 0.110341141 0.111839803 0.112521489 0.113662624 0.125220976 0.128618400 0.131623283 0.137619112 0.140421969 0.145407209 0.150359650 0.154766709 0.158619841 0.161318075 0.171178530 0.174748970 0.184253899 0.190051445 0.195801749 0.201979257 0.215926431 0.218369215 0.229399093 0.235016035 0.242762240 0.256940221 0.273926406 0.302467881 0.321146105 0.360173949 0.411401123 0.422660107 0.464434145 0.514765756 0.545456370 0.588900857 0.611146039 0.634991208 0.666526804 0.679027162 0.746120299 0.754743316 0.759071832 0.761319500 0.774651961 0.775839795 0.783908427 0.787580252 0.803696636 0.805696640 0.815688268 0.819754053 0.837337918 0.847825938 0.851178028 0.856787757 0.869024626 0.886704656 0.895289966 0.901044806 0.912189195 0.914936009 0.918160987 0.919538692 0.943943888 0.968287477 0.977801014 1.379057798 1.530627472</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.29242886" y3="0.22951163" z3="1.83309364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.59812431" y3="-0.61825877" z3="1.68245212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.77610754" y3="0.97345944" z3="2.46396416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.47659508" y3="0.69500519" z3="0.84718287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59263238" y3="-0.24208832" z3="2.48439819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.12997285" y3="-0.90138916" z3="1.77474025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.25024304" y3="0.63179377" z3="2.65454509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40151357" y3="-0.98336221" z3="3.80979495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80286087" y3="-1.89976893" z3="3.64050869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37737924" y3="-1.33899893" z3="4.179191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75987319" y3="-0.14672797" z3="4.91010575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26121529" y3="0.8418481" z3="4.99610809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70034473" y3="0.07290504" z3="4.68063524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84747151" y3="-0.79064031" z3="6.29799873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14220591" y3="-0.69182789" z3="8.71734007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12453815" y3="-1.09668568" z3="9.0185789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.87058058" y3="0.07524976" z3="9.47122611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13763698" y3="-1.85478859" z3="8.80083107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4719064" y3="-2.63196269" z3="8.08714882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18411311" y3="-2.30555163" z3="9.8128986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30126396" y3="-1.45236899" z3="8.47908769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.664492" y3="-0.72859775" z3="9.24053295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29981319" y3="-0.91164607" z3="7.51571926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2898181" y3="-2.61891974" z3="8.38316854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27464326" y3="-2.23012811" z3="8.06307721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.95569443" y3="-3.30548101" z3="7.58341033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46818317" y3="-3.40811711" z3="9.68020594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77494818" y3="-2.74194954" z3="10.50891665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52943309" y3="-3.90379482" z3="9.98441607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24121635" y3="-4.1907697" z3="9.57298654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52669131" y3="-1.82959228" z3="6.45208419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26922784" y3="-0.05583546" z3="7.35764394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54637591" y3="0.72369229" z3="7.08936666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.63320928" y3="0.82038671" z3="5.93716715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.86557156" y3="1.38750723" z3="5.3876028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.63407755" y3="1.15324643" z3="5.61102795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.51819293" y3="-0.24906232" z3="5.67741574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.43892138" y3="1.02712779" z3="7.43680289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.56440762" y3="2.10430274" z3="7.673338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23783641" y3="0.48857293" z3="7.98332526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08185158" y3="0.53909833" z3="7.94840084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.90486043" y3="-0.48437126" z3="7.56235402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.10790382" y3="0.45471616" z3="9.05157275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91656903" y3="1.46860479" z3="7.57471643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95978333" y3="2.20508172" z3="6.58047683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31025095" y3="1.79103143" z3="8.46032927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2924,.2295,1.8331;-1.5981,-.6183,1.6825;-1.7761,.9735,2.464;-2.4766,.695,.8472;-3.5926,-.2421,2.4844;-4.13,-.9014,1.7747;-4.2502,.6318,2.6545;-3.4015,-.9834,3.8098;-2.8029,-1.8998,3.6405;-4.3774,-1.339,4.1792;-2.7599,-.1467,4.9101;-3.2612,.8418,4.9961;-1.7003,.0729,4.6806;-2.8475,-.7906,6.298;-2.1422,-.6918,8.7173;-3.1245,-1.0967,9.0186;-1.8706,.0752,9.4712;-1.1376,-1.8548,8.8008;-1.4719,-2.632,8.0871;-1.1841,-2.3056,9.8129;.3013,-1.4524,8.4791;.6645,-.7286,9.2405;.2998,-.9116,7.5157;1.2898,-2.6189,8.3832;2.2746,-2.2301,8.0631;.9557,-3.3055,7.5834;1.4682,-3.4081,9.6802;1.7749,-2.7419,10.5089;.5294,-3.9038,9.9844;2.2412,-4.1908,9.573;-3.5267,-1.8296,6.4521;-2.2692,-.0558,7.3576;-1.5464,.7237,7.0894;-6.6332,.8204,5.9372;-5.8656,1.3875,5.3876;-7.6341,1.1532,5.611;-6.5182,-.2491,5.6774;-6.4389,1.0271,7.4368;-6.5644,2.1043,7.6733;-7.2378,.4886,7.9833;-5.0819,.5391,7.9484;-4.9049,-.4844,7.5624;-5.1079,.4547,9.0516;-3.9166,1.4686,7.5747;-3.9598,2.2051,6.5805;-3.3103,1.791,8.4603;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721678280199</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">0.006517267786 0.001008772558 0.033507092893 0.008511815688</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="132">-0.024614743 -0.002658484 0.000153609 0.000179550 0.000536917 0.001270643 0.001554708 0.001942452 0.002326720 0.002563840 0.002691708 0.003761002 0.005625495 0.006088280 0.006623929 0.008268195 0.009243291 0.009587710 0.010895990 0.012155699 0.013624789 0.014967780 0.017514719 0.019429294 0.019779326 0.023597917 0.025285148 0.027888088 0.032274229 0.033321713 0.033641603 0.034001855 0.036293175 0.037859509 0.045901568 0.046376857 0.047307661 0.048810338 0.050569435 0.051240654 0.052536963 0.053072605 0.053861279 0.056260513 0.057292534 0.058160250 0.058500724 0.065715075 0.069372618 0.070787351 0.072488514 0.076444587 0.077017844 0.078048289 0.080868774 0.081707150 0.081751840 0.088167338 0.090868818 0.093256670 0.098812115 0.099746671 0.103090024 0.110405870 0.112253587 0.113129500 0.113698016 0.125331277 0.128639748 0.131706588 0.137621467 0.140436866 0.145412364 0.150404731 0.154945964 0.158667994 0.161317850 0.171179040 0.174749536 0.184279432 0.190051869 0.195848343 0.202153708 0.215937113 0.218392865 0.229421146 0.235037342 0.242871136 0.256963330 0.273911505 0.302498448 0.321161188 0.360177124 0.411606190 0.422659866 0.464450763 0.514779042 0.545783545 0.589375827 0.611275114 0.634997845 0.667112466 0.679029456 0.746139407 0.754822286 0.759500433 0.761542638 0.774827173 0.775884760 0.783931891 0.787583199 0.803701926 0.805750497 0.815687321 0.819765939 0.837423698 0.847826376 0.851178512 0.856789498 0.869024659 0.887380720 0.895339754 0.901054115 0.912190772 0.914981105 0.918179497 0.923285768 0.946379569 0.968289493 0.977819054 1.379063760 1.530630173</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.30010887" y3="0.23382391" z3="1.83478801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.6056335" y3="-0.61407209" z3="1.68220801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.78149248" y3="0.97677172" z3="2.46511602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.485193" y3="0.70058454" z3="0.84971338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6001676" y3="-0.23638883" z3="2.48724251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.14000291" y3="-0.89342857" z3="1.77786718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.25586767" y3="0.63845555" z3="2.65898408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40887444" y3="-0.97893455" z3="3.81174915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81230109" y3="-1.89632889" z3="3.64067543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38496786" y3="-1.33286506" z3="4.18255499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76275659" y3="-0.14511548" z3="4.91152457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26032596" y3="0.84507211" z3="5.00000472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70308125" y3="0.07097473" z3="4.68051714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85037591" y3="-0.78943418" z3="6.29882445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14239314" y3="-0.69315601" z3="8.7173306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12677005" y3="-1.09489233" z3="9.02324125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.86534217" y3="0.07446565" z3="9.47138449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13840165" y3="-1.85695667" z3="8.79681935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.47132446" y3="-2.63099684" z3="8.08201118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1840411" y3="-2.30972367" z3="9.80774523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29911239" y3="-1.45322891" z3="8.47750215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65681586" y3="-0.73083189" z3="9.23809431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29785204" y3="-0.91261789" z3="7.51425985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28810003" y3="-2.61857354" z3="8.38341571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27430542" y3="-2.23171537" z3="8.0604551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.95171719" y3="-3.30722888" z3="7.58455821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46681485" y3="-3.40641349" z3="9.68103897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77092233" y3="-2.73948502" z3="10.50873818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52967115" y3="-3.90354158" z3="9.98377777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24064384" y3="-4.18858559" z3="9.57558764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53020804" y3="-1.82768354" z3="6.45345341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27304684" y3="-0.05452918" z3="7.35919972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54776797" y3="0.72240353" z3="7.09048447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.61257141" y3="0.79970885" z3="5.92313435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.84319369" y3="1.36546648" z3="5.37644009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.61679995" y3="1.12432411" z3="5.57752085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.4909266" y3="-0.27097006" z3="5.67666845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4350762" y3="1.03216344" z3="7.42696853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.56188945" y3="2.10741411" z3="7.65076924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23743606" y3="0.49905853" z3="7.97442534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07935048" y3="0.54500151" z3="7.96353396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.90020457" y3="-0.48261944" z3="7.59101879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11642685" y3="0.47356699" z3="9.06694408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90905896" y3="1.46721719" z3="7.58299309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95438531" y3="2.20519702" z3="6.58887282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30215986" y3="1.7891038" z3="8.46773142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3001,.2338,1.8348;-1.6056,-.6141,1.6822;-1.7815,.9768,2.4651;-2.4852,.7006,.8497;-3.6002,-.2364,2.4872;-4.14,-.8934,1.7779;-4.2559,.6385,2.659;-3.4089,-.9789,3.8117;-2.8123,-1.8963,3.6407;-4.385,-1.3329,4.1826;-2.7628,-.1451,4.9115;-3.2603,.8451,5;-1.7031,.071,4.6805;-2.8504,-.7894,6.2988;-2.1424,-.6932,8.7173;-3.1268,-1.0949,9.0232;-1.8653,.0745,9.4714;-1.1384,-1.857,8.7968;-1.4713,-2.631,8.082;-1.184,-2.3097,9.8077;.2991,-1.4532,8.4775;.6568,-.7308,9.2381;.2979,-.9126,7.5143;1.2881,-2.6186,8.3834;2.2743,-2.2317,8.0605;.9517,-3.3072,7.5846;1.4668,-3.4064,9.681;1.7709,-2.7395,10.5087;.5297,-3.9035,9.9838;2.2406,-4.1886,9.5756;-3.5302,-1.8277,6.4535;-2.273,-.0545,7.3592;-1.5478,.7224,7.0905;-6.6126,.7997,5.9231;-5.8432,1.3655,5.3764;-7.6168,1.1243,5.5775;-6.4909,-.271,5.6767;-6.4351,1.0322,7.427;-6.5619,2.1074,7.6508;-7.2374,.4991,7.9744;-5.0794,.545,7.9635;-4.9002,-.4826,7.591;-5.1164,.4736,9.0669;-3.9091,1.4672,7.583;-3.9544,2.2052,6.5889;-3.3022,1.7891,8.4677;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721741888895</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">0.006199786334 0.000852405118 0.031549679413 0.008511884450</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="132">-0.024639033 -0.001973884 0.000154332 0.000179645 0.000554239 0.001284166 0.001559484 0.001984788 0.002330262 0.002572184 0.002764944 0.003759919 0.005631568 0.006087869 0.006690394 0.008266026 0.009392039 0.009586959 0.010895300 0.012183472 0.014097362 0.015106084 0.017719983 0.019431109 0.019842817 0.023698747 0.025297314 0.027895427 0.032273509 0.033354049 0.033649782 0.034000510 0.036294349 0.037864196 0.045937939 0.046376240 0.047381914 0.048810088 0.050584438 0.051246275 0.052537756 0.053155864 0.053870419 0.056287859 0.057293976 0.058183506 0.058527823 0.065728289 0.069693029 0.071429417 0.072528436 0.076450488 0.077050950 0.078056675 0.080942604 0.081721618 0.081750899 0.088190447 0.090887583 0.093261433 0.098812041 0.099751704 0.103164137 0.110444821 0.112317471 0.113595871 0.114179005 0.125449371 0.128648887 0.131765240 0.137621100 0.140452894 0.145437925 0.150427101 0.155102193 0.159083046 0.161317517 0.171180347 0.174748772 0.184295349 0.190051890 0.195934534 0.202185130 0.215943261 0.218448372 0.229515454 0.235184477 0.242983061 0.256961126 0.274295887 0.302505684 0.321175276 0.360181552 0.411594253 0.422700314 0.464474250 0.514788237 0.545943964 0.589725047 0.611340276 0.634998522 0.667201997 0.679030493 0.746161616 0.754868141 0.759669063 0.761697404 0.774959161 0.775915432 0.783939497 0.787584019 0.803706365 0.805772202 0.815687694 0.819785801 0.837430747 0.847827051 0.851179378 0.856793381 0.869025178 0.888140428 0.895356027 0.901056610 0.912192784 0.915000445 0.918180271 0.927130909 0.947778654 0.968297299 0.977868124 1.379066270 1.530666652</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.30940116" y3="0.23805169" z3="1.83732913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.61993554" y3="-0.61311708" z3="1.68273816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.78673308" y3="0.97809866" z3="2.46754308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.49462923" y3="0.70637319" z3="0.85288208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.61002451" y3="-0.22743016" z3="2.49221486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.15365486" y3="-0.88208008" z3="1.7832512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.26210559" y3="0.64981857" z3="2.66632129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41890512" y3="-0.97240771" z3="3.81556194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82678105" y3="-1.8924265" z3="3.64229541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3958982" y3="-1.32206007" z3="4.1876325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76713378" y3="-0.14232922" z3="4.91483832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25858699" y3="0.85095545" z3="5.00451213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70631229" y3="0.06780978" z3="4.68237217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85567744" y3="-0.78670543" z3="6.30205333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14206012" y3="-0.69143554" z3="8.71976166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12479682" y3="-1.09314023" z3="9.02577407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.86427712" y3="0.07471512" z3="9.4732116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13965077" y3="-1.85660223" z3="8.79816102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.47565106" y3="-2.63193767" z3="8.08419773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1847548" y3="-2.3086633" z3="9.80976835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29867715" y3="-1.45514144" z3="8.47524819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66022728" y3="-0.7300197" z3="9.23454159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29737601" y3="-0.91684986" z3="7.51049394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28742117" y3="-2.62123675" z3="8.38290594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27216845" y3="-2.23353657" z3="8.0606412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.95253929" y3="-3.31065834" z3="7.58541871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46679174" y3="-3.40655081" z3="9.68216322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77212074" y3="-2.73793622" z3="10.50904803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52940242" y3="-3.90308235" z3="9.98681964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24090995" y3="-4.18871208" z3="9.57743558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5361331" y3="-1.82397092" z3="6.45708455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27459191" y3="-0.05233419" z3="7.36192773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54747155" y3="0.722431" z3="7.09111704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.5907811" y3="0.7818624" z3="5.91371736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.81296583" y3="1.33634601" z3="5.36353186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58525027" y3="1.10659536" z3="5.5600666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.4690196" y3="-0.28996828" z3="5.67954112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.42807366" y3="1.02396261" z3="7.41175737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.55656818" y3="2.10268158" z3="7.62257084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23831378" y3="0.49870655" z3="7.95544752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07979573" y3="0.54845333" z3="7.9621143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.89637658" y3="-0.48583373" z3="7.60387285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1258732" y3="0.49080182" z3="9.06735328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90553348" y3="1.46926278" z3="7.5880151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94826201" y3="2.21201322" z3="6.59720609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29962351" y3="1.78768358" z3="8.47542857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3094,.2381,1.8373;-1.6199,-.6131,1.6827;-1.7867,.9781,2.4675;-2.4946,.7064,.8529;-3.61,-.2274,2.4922;-4.1537,-.8821,1.7833;-4.2621,.6498,2.6663;-3.4189,-.9724,3.8156;-2.8268,-1.8924,3.6423;-4.3959,-1.3221,4.1876;-2.7671,-.1423,4.9148;-3.2586,.851,5.0045;-1.7063,.0678,4.6824;-2.8557,-.7867,6.3021;-2.1421,-.6914,8.7198;-3.1248,-1.0931,9.0258;-1.8643,.0747,9.4732;-1.1397,-1.8566,8.7982;-1.4757,-2.6319,8.0842;-1.1848,-2.3087,9.8098;.2987,-1.4551,8.4752;.6602,-.73,9.2345;.2974,-.9168,7.5105;1.2874,-2.6212,8.3829;2.2722,-2.2335,8.0606;.9525,-3.3107,7.5854;1.4668,-3.4066,9.6822;1.7721,-2.7379,10.509;.5294,-3.9031,9.9868;2.2409,-4.1887,9.5774;-3.5361,-1.824,6.4571;-2.2746,-.0523,7.3619;-1.5475,.7224,7.0911;-6.5908,.7819,5.9137;-5.813,1.3363,5.3635;-7.5853,1.1066,5.5601;-6.469,-.29,5.6795;-6.4281,1.024,7.4118;-6.5566,2.1027,7.6226;-7.2383,.4987,7.9554;-5.0798,.5485,7.9621;-4.8964,-.4858,7.6039;-5.1259,.4908,9.0674;-3.9055,1.4693,7.588;-3.9483,2.212,6.5972;-3.2996,1.7877,8.4754;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721813763181</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">0.004449792973 0.000702844069 0.036075526366 0.008512479978</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="132">-0.024636315 -0.001914741 0.000157856 0.000180517 0.000588825 0.001318457 0.001563753 0.002025246 0.002333716 0.002572336 0.002807226 0.003767439 0.005632968 0.006119157 0.006688670 0.008268971 0.009586138 0.009649100 0.010909400 0.012207210 0.014296331 0.015384931 0.017844398 0.019431833 0.019867794 0.023714808 0.025314380 0.027894868 0.032285173 0.033489265 0.033657664 0.034017618 0.036299066 0.037895981 0.045962990 0.046377942 0.047418173 0.048811251 0.050585454 0.051244602 0.052537813 0.053221066 0.053868752 0.056280181 0.057300288 0.058189316 0.058524911 0.065728976 0.069802648 0.072021756 0.072561481 0.076458355 0.077079327 0.078056200 0.080940674 0.081720751 0.081751000 0.088356303 0.091078775 0.093709976 0.098812152 0.099754690 0.103197309 0.110476535 0.112333529 0.113623083 0.114662820 0.125495860 0.128648396 0.131779994 0.137625668 0.140466941 0.145458349 0.150435878 0.155180588 0.159540715 0.161319054 0.171188603 0.174747769 0.184307301 0.190062503 0.195969925 0.202239963 0.215941267 0.218466670 0.229566032 0.235333956 0.243062497 0.256967540 0.274479930 0.302507923 0.321176191 0.360181617 0.411696754 0.422776072 0.464478824 0.514806796 0.545943657 0.589906276 0.611381069 0.634998690 0.667299153 0.679057613 0.746183775 0.754886566 0.759672657 0.761713412 0.775015452 0.775932383 0.783943770 0.787585404 0.803706975 0.805777912 0.815719386 0.819792986 0.837493761 0.847827064 0.851179313 0.856806479 0.869028975 0.889890097 0.895366309 0.901057938 0.912192441 0.915000766 0.918183566 0.929228569 0.948218891 0.968296454 0.977919860 1.379092222 1.530711439</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.31723895" y3="0.24384958" z3="1.83979285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.62854852" y3="-0.60764071" z3="1.68359049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.79285724" y3="0.98265763" z3="2.47001125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.50265979" y3="0.71322874" z3="0.85618706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.61760557" y3="-0.22031821" z3="2.49534325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16334618" y3="-0.8728167" z3="1.78621563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.26768421" y3="0.65759703" z3="2.6714197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42627687" y3="-0.96691097" z3="3.8174244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83633189" y3="-1.88761645" z3="3.64247893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40333807" y3="-1.31546637" z3="4.19024157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77115122" y3="-0.13968034" z3="4.91665834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26028124" y3="0.85440467" z3="5.00842979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71046655" y3="0.06868312" z3="4.68308939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85884567" y3="-0.78496419" z3="6.30338858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.142444" y3="-0.6914548" z3="8.72035108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.126031" y3="-1.09133968" z3="9.02963299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.86182714" y3="0.07502788" z3="9.473338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14062259" y3="-1.85715116" z3="8.79712694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.47701464" y3="-2.63157101" z3="8.08332042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1851201" y3="-2.30973761" z3="9.80828119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29778253" y3="-1.45661037" z3="8.47432156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65892141" y3="-0.73134377" z3="9.23240854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29667032" y3="-0.91928248" z3="7.50917042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28561798" y3="-2.62408596" z3="8.38279577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27195849" y3="-2.23921998" z3="8.05661697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.947179" y3="-3.31592915" z3="7.58713718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46638165" y3="-3.40671805" z3="9.68340559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77080385" y3="-2.73633925" z3="10.50859071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52979136" y3="-3.90381183" z3="9.98974922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24128614" y3="-4.18763738" z3="9.57993999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54110719" y3="-1.82088715" z3="6.45908858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27724614" y3="-0.0512733" z3="7.36316833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54789455" y3="0.7209782" z3="7.09163682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.57167115" y3="0.75973955" z3="5.90147408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.79528157" y3="1.31646786" z3="5.35647926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.57114173" y3="1.07051984" z3="5.52912815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.4396531" y3="-0.31949132" z3="5.68413946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.42081172" y3="1.02744974" z3="7.40110528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.55151825" y3="2.11134872" z3="7.59351056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23330896" y3="0.507354" z3="7.94664715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07734515" y3="0.55427209" z3="7.9721249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8943242" y3="-0.47962651" z3="7.6251879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13405675" y3="0.5073085" z3="9.07504082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89892639" y3="1.46884915" z3="7.59376505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94362535" y3="2.21346634" z3="6.60369257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2927579" y3="1.78617829" z3="8.48124154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3172,.2438,1.8398;-1.6285,-.6076,1.6836;-1.7929,.9827,2.47;-2.5027,.7132,.8562;-3.6176,-.2203,2.4953;-4.1633,-.8728,1.7862;-4.2677,.6576,2.6714;-3.4263,-.9669,3.8174;-2.8363,-1.8876,3.6425;-4.4033,-1.3155,4.1902;-2.7712,-.1397,4.9167;-3.2603,.8544,5.0084;-1.7105,.0687,4.6831;-2.8588,-.785,6.3034;-2.1424,-.6915,8.7204;-3.126,-1.0913,9.0296;-1.8618,.075,9.4733;-1.1406,-1.8572,8.7971;-1.477,-2.6316,8.0833;-1.1851,-2.3097,9.8083;.2978,-1.4566,8.4743;.6589,-.7313,9.2324;.2967,-.9193,7.5092;1.2856,-2.6241,8.3828;2.272,-2.2392,8.0566;.9472,-3.3159,7.5871;1.4664,-3.4067,9.6834;1.7708,-2.7363,10.5086;.5298,-3.9038,9.9897;2.2413,-4.1876,9.5799;-3.5411,-1.8209,6.4591;-2.2772,-.0513,7.3632;-1.5479,.721,7.0916;-6.5717,.7597,5.9015;-5.7953,1.3165,5.3565;-7.5711,1.0705,5.5291;-6.4397,-.3195,5.6841;-6.4208,1.0274,7.4011;-6.5515,2.1113,7.5935;-7.2333,.5074,7.9466;-5.0773,.5543,7.9721;-4.8943,-.4796,7.6252;-5.1341,.5073,9.075;-3.8989,1.4688,7.5938;-3.9436,2.2135,6.6037;-3.2928,1.7862,8.4812;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721865788448</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">0.005002777070 0.000903736788 0.030856249043 0.008512083016</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="132">-0.024632531 -0.002677489 0.000157935 0.000195730 0.000616939 0.001349733 0.001564613 0.002068179 0.002344491 0.002573474 0.002818012 0.003788370 0.005634307 0.006154848 0.006692532 0.008277336 0.009586304 0.009866286 0.010952515 0.012268246 0.014332871 0.015702472 0.017915400 0.019460099 0.019868275 0.023719470 0.025331050 0.027901406 0.032333880 0.033644600 0.033770017 0.034217741 0.036311180 0.037963388 0.045981592 0.046383255 0.047451784 0.048810581 0.050586348 0.051250974 0.052540617 0.053247385 0.053884232 0.056276255 0.057330016 0.058189244 0.058534483 0.065732730 0.069876141 0.072521611 0.072951132 0.076476233 0.077113538 0.078061459 0.080938689 0.081718612 0.081751124 0.088558015 0.091340044 0.095225118 0.098813621 0.099762348 0.103216142 0.110506417 0.112340313 0.113629194 0.114786280 0.125608852 0.128648222 0.131781204 0.137644882 0.140483140 0.145484146 0.150463785 0.155273247 0.159764563 0.161328499 0.171206966 0.174753969 0.184326888 0.190092463 0.195974796 0.202331299 0.215940866 0.218470175 0.229622862 0.235640139 0.243084467 0.256965512 0.275112796 0.302535091 0.321189180 0.360184822 0.412311389 0.422995816 0.464479149 0.514884617 0.546217704 0.590013203 0.611421131 0.634999847 0.667805166 0.679095815 0.746205079 0.754899696 0.759735562 0.761733260 0.775021718 0.775935418 0.783949327 0.787587776 0.803707090 0.805781651 0.815740714 0.819793294 0.837498290 0.847827054 0.851182659 0.856826402 0.869028858 0.891945474 0.895386594 0.901059328 0.912193748 0.915002221 0.918220897 0.930879011 0.948496358 0.968302030 0.977948948 1.379093333 1.530729570</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.32481936" y3="0.24715269" z3="1.8422257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64032412" y3="-0.60766364" z3="1.68314404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.79560206" y3="0.98267816" z3="2.47249742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.51041732" y3="0.71910991" z3="0.85954158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.62643507" y3="-0.21236195" z3="2.5000809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.17593985" y3="-0.86270223" z3="1.79152523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.27335284" y3="0.66824479" z3="2.67788451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43576215" y3="-0.96106249" z3="3.8214612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84933854" y3="-1.88426949" z3="3.64465038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41393803" y3="-1.30579795" z3="4.19548789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77509169" y3="-0.13705104" z3="4.92005778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25803773" y3="0.86016268" z3="5.01333407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71336122" y3="0.0651728" z3="4.684784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8638134" y3="-0.78212259" z3="6.30663121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14184459" y3="-0.68966626" z3="8.72265278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12518981" y3="-1.08734893" z3="9.03406091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.85755565" y3="0.07614184" z3="9.47474686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14196229" y3="-1.857744" z3="8.79662647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4806355" y3="-2.63167291" z3="8.08310013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18517709" y3="-2.31029221" z3="9.80793203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29636187" y3="-1.45899884" z3="8.47159889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65794962" y3="-0.73315112" z3="9.22876863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29480965" y3="-0.92253344" z3="7.50594456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28442766" y3="-2.62543125" z3="8.38175321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.26810622" y3="-2.23836762" z3="8.05762488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.94979354" y3="-3.31693078" z3="7.58688517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46568507" y3="-3.40686088" z3="9.68306087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77133131" y3="-2.73543497" z3="10.50725088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.5292633" y3="-3.90336293" z3="9.99015398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24016243" y3="-4.18929109" z3="9.57980176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54699036" y3="-1.81700252" z3="6.46292721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27920599" y3="-0.04868895" z3="7.36603611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54807441" y3="0.72128821" z3="7.09249119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.55115973" y3="0.73925502" z3="5.89027725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.7686342" y3="1.28788837" z3="5.34110573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.54028548" y3="1.04928761" z3="5.51311103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.4225427" y3="-0.33371146" z3="5.68286241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.41566094" y3="1.02198823" z3="7.38520276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54707825" y3="2.10165929" z3="7.56822002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23451272" y3="0.50813795" z3="7.92539707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07675488" y3="0.55988511" z3="7.97518027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.88706483" y3="-0.48531071" z3="7.64633928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14583844" y3="0.53132569" z3="9.08258849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89413013" y3="1.47109059" z3="7.59972993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93642852" y3="2.21924603" z3="6.61226697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2888996" y3="1.78557351" z3="8.48888463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3248,.2472,1.8422;-1.6403,-.6077,1.6831;-1.7956,.9827,2.4725;-2.5104,.7191,.8595;-3.6264,-.2124,2.5001;-4.1759,-.8627,1.7915;-4.2734,.6682,2.6779;-3.4358,-.9611,3.8215;-2.8493,-1.8843,3.6447;-4.4139,-1.3058,4.1955;-2.7751,-.1371,4.9201;-3.258,.8602,5.0133;-1.7134,.0652,4.6848;-2.8638,-.7821,6.3066;-2.1418,-.6897,8.7227;-3.1252,-1.0873,9.0341;-1.8576,.0761,9.4747;-1.142,-1.8577,8.7966;-1.4806,-2.6317,8.0831;-1.1852,-2.3103,9.8079;.2964,-1.459,8.4716;.6579,-.7332,9.2288;.2948,-.9225,7.5059;1.2844,-2.6254,8.3818;2.2681,-2.2384,8.0576;.9498,-3.3169,7.5869;1.4657,-3.4069,9.6831;1.7713,-2.7354,10.5073;.5293,-3.9034,9.9902;2.2402,-4.1893,9.5798;-3.547,-1.817,6.4629;-2.2792,-.0487,7.366;-1.5481,.7213,7.0925;-6.5512,.7393,5.8903;-5.7686,1.2879,5.3411;-7.5403,1.0493,5.5131;-6.4225,-.3337,5.6829;-6.4157,1.022,7.3852;-6.5471,2.1017,7.5682;-7.2345,.5081,7.9254;-5.0768,.5599,7.9752;-4.8871,-.4853,7.6463;-5.1458,.5313,9.0826;-3.8941,1.4711,7.5997;-3.9364,2.2192,6.6123;-3.2889,1.7856,8.4889;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721912901654</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">0.005524743394 0.001275263312 0.032749740747 0.008512620546</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="132">-0.024687737 -0.004412013 0.000157847 0.000197363 0.000622274 0.001364800 0.001564597 0.002097794 0.002366358 0.002573745 0.002821888 0.003818727 0.005671930 0.006154412 0.006704995 0.008277532 0.009609688 0.009876232 0.010980691 0.012348490 0.014333313 0.015835948 0.017921675 0.019668781 0.019915802 0.023825661 0.025353306 0.027913438 0.032395473 0.033651912 0.033869073 0.035159598 0.036351531 0.038130181 0.045991078 0.046393218 0.047474644 0.048810466 0.050594108 0.051281350 0.052546262 0.053244606 0.054000345 0.056272246 0.057371977 0.058188836 0.058566705 0.065748743 0.069914574 0.072553067 0.073829705 0.076504896 0.077174164 0.078102900 0.080965517 0.081722555 0.081768888 0.088662345 0.091497876 0.097745407 0.098825815 0.099798939 0.103305350 0.110528325 0.112340313 0.113629177 0.114816483 0.125812889 0.128648960 0.131783294 0.137681765 0.140494402 0.145527045 0.150571278 0.155517255 0.159749832 0.161354834 0.171238805 0.174761173 0.184354183 0.190126045 0.195977817 0.202658913 0.215938114 0.218474557 0.229622000 0.235875480 0.243097126 0.256967804 0.275368181 0.302588038 0.321266161 0.360204478 0.413587102 0.423558071 0.464498585 0.515061793 0.547659658 0.590099541 0.611489404 0.635002593 0.669337686 0.679195412 0.746217952 0.754912417 0.760007076 0.761870445 0.775021717 0.775936313 0.783966998 0.787597884 0.803708669 0.805796225 0.816126296 0.819796855 0.837502700 0.847829009 0.851198310 0.856851736 0.869029094 0.894650656 0.895778471 0.901071860 0.912202205 0.915009587 0.918281413 0.931713574 0.950109284 0.968419777 0.977949715 1.379095835 1.530754046</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.3322674" y3="0.2518777" z3="1.84471464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64975884" y3="-0.60386614" z3="1.6849408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.80114975" y3="0.98628054" z3="2.47464472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.51789466" y3="0.7243376" z3="0.86245616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.63361669" y3="-0.20515111" z3="2.50349273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18587393" y3="-0.85251319" z3="1.79485786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.27748484" y3="0.67658164" z3="2.68336637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44324217" y3="-0.9554821" z3="3.82365196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85983625" y3="-1.87974795" z3="3.64542202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.42158244" y3="-1.29794831" z3="4.198446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77955273" y3="-0.13427699" z3="4.92226824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26002952" y3="0.8639636" z3="5.01586109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71755309" y3="0.06572644" z3="4.68650075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8685428" y3="-0.78005941" z3="6.30881378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14052652" y3="-0.69084333" z3="8.72334239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12367592" y3="-1.08781057" z3="9.03541871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.85567227" y3="0.07444762" z3="9.47508914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14138418" y3="-1.85874139" z3="8.79797809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.48091258" y3="-2.633126" z3="8.08532998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18446587" y3="-2.31083878" z3="9.80951213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29665389" y3="-1.46027838" z3="8.4716947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65931967" y3="-0.7329805" z3="9.22731176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29452429" y3="-0.92587552" z3="7.50478057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28436927" y3="-2.62776719" z3="8.38200256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27039732" y3="-2.24342359" z3="8.05415103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.9449889" y3="-3.32118759" z3="7.58778248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46682144" y3="-3.40842156" z3="9.68359349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77274156" y3="-2.73700596" z3="10.50754861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.53068994" y3="-3.90498291" z3="9.99153349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24159458" y3="-4.18969636" z3="9.5803113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55523284" y3="-1.81265986" z3="6.4656266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2783691" y3="-0.05007891" z3="7.36695332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54735489" y3="0.7196032" z3="7.09264281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.53141896" y3="0.72081458" z3="5.88176994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.74354761" y3="1.25917394" z3="5.33159032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.52283373" y3="1.02451222" z3="5.48106503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.39169306" y3="-0.3664612" z3="5.69427295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4113784" y3="1.02112589" z3="7.37658929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54720015" y3="2.11239389" z3="7.53811839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23599644" y3="0.51508099" z3="7.91911935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07874048" y3="0.56622344" z3="7.98140393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.88890783" y3="-0.4738428" z3="7.66078075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15202392" y3="0.54492548" z3="9.0816633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8945782" y3="1.47634012" z3="7.60587367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93664104" y3="2.22607926" z3="6.61944019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28513057" y3="1.78603564" z3="8.4941608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3323,.2519,1.8447;-1.6498,-.6039,1.6849;-1.8011,.9863,2.4746;-2.5179,.7243,.8625;-3.6336,-.2052,2.5035;-4.1859,-.8525,1.7949;-4.2775,.6766,2.6834;-3.4432,-.9555,3.8237;-2.8598,-1.8797,3.6454;-4.4216,-1.2979,4.1984;-2.7796,-.1343,4.9223;-3.26,.864,5.0159;-1.7176,.0657,4.6865;-2.8685,-.7801,6.3088;-2.1405,-.6908,8.7233;-3.1237,-1.0878,9.0354;-1.8557,.0744,9.4751;-1.1414,-1.8587,8.798;-1.4809,-2.6331,8.0853;-1.1845,-2.3108,9.8095;.2967,-1.4603,8.4717;.6593,-.733,9.2273;.2945,-.9259,7.5048;1.2844,-2.6278,8.382;2.2704,-2.2434,8.0542;.945,-3.3212,7.5878;1.4668,-3.4084,9.6836;1.7727,-2.737,10.5075;.5307,-3.905,9.9915;2.2416,-4.1897,9.5803;-3.5552,-1.8127,6.4656;-2.2784,-.0501,7.367;-1.5474,.7196,7.0926;-6.5314,.7208,5.8818;-5.7435,1.2592,5.3316;-7.5228,1.0245,5.4811;-6.3917,-.3665,5.6943;-6.4114,1.0211,7.3766;-6.5472,2.1124,7.5381;-7.236,.5151,7.9191;-5.0787,.5662,7.9814;-4.8889,-.4738,7.6608;-5.152,.5449,9.0817;-3.8946,1.4763,7.6059;-3.9366,2.2261,6.6194;-3.2851,1.786,8.4942;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721949928122</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">0.009222021990 0.001596527694 0.035198588010 0.008513147952</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="132">-0.024910391 -0.005702432 0.000158985 0.000201073 0.000621890 0.001364948 0.001565648 0.002106278 0.002388620 0.002579017 0.002831818 0.003817791 0.005856976 0.006212588 0.006713092 0.008291006 0.009675017 0.009966639 0.010979072 0.012380647 0.014344864 0.015836312 0.017926411 0.019750039 0.020057501 0.023949708 0.025372472 0.027914709 0.032409518 0.033652121 0.033889949 0.035927772 0.036528539 0.038442228 0.045989974 0.046397814 0.047478990 0.048810604 0.050602751 0.051310447 0.052546724 0.053384461 0.054267689 0.056269778 0.057377549 0.058189898 0.058569912 0.065747372 0.069972329 0.072560369 0.074892183 0.076572272 0.077312567 0.078326115 0.080969855 0.081736880 0.081933361 0.088720452 0.091585568 0.098791490 0.099492869 0.100403112 0.103504217 0.110526019 0.112341681 0.113630785 0.115773040 0.126483801 0.128663409 0.131793132 0.137710041 0.140494561 0.145594054 0.150849252 0.156101731 0.160089375 0.161420514 0.171255048 0.174759538 0.184373850 0.190137941 0.196011789 0.203070006 0.215937036 0.218475974 0.229628972 0.236214126 0.243180453 0.256976002 0.276032826 0.302619940 0.321450263 0.360235777 0.415135736 0.424870383 0.464531472 0.515267041 0.550773990 0.590154936 0.611560623 0.635002774 0.670567289 0.679252174 0.746218134 0.754932661 0.760385982 0.762266092 0.775025241 0.775936613 0.783992400 0.787611312 0.803712295 0.805817127 0.816512634 0.819809354 0.837501182 0.847844006 0.851209102 0.856887767 0.869030339 0.895092189 0.898592247 0.901200971 0.912240121 0.915017543 0.918315404 0.931904912 0.955284713 0.969688113 0.978002258 1.379181688 1.530753549</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.34029887" y3="0.25660951" z3="1.84730364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66100277" y3="-0.60132557" z3="1.6849424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.80579764" y3="0.98775292" z3="2.47762594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.52555499" y3="0.73113295" z3="0.86604339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.64217383" y3="-0.19710485" z3="2.50754214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19700476" y3="-0.84284555" z3="1.79903002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.28360059" y3="0.6863619" z3="2.68903572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45226401" y3="-0.94925326" z3="3.82686163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.87218394" y3="-1.8755445" z3="3.64683808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43157118" y3="-1.28849056" z3="4.20254655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78315967" y3="-0.13151508" z3="4.92491071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25897304" y3="0.86860367" z3="5.02077527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72110463" y3="0.0642524" z3="4.68672658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87086927" y3="-0.77800261" z3="6.31124221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14097053" y3="-0.68854618" z3="8.72537249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.1252016" y3="-1.08275326" z3="9.0416522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.85173029" y3="0.07763611" z3="9.47596579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14325446" y3="-1.85819262" z3="8.79776423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.48454707" y3="-2.6317537" z3="8.08516127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18510905" y3="-2.31039752" z3="9.80926565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.295539" y3="-1.46191946" z3="8.46959305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6602439" y3="-0.73408746" z3="9.2243272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29320898" y3="-0.92777568" z3="7.50271479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28185085" y3="-2.63106899" z3="8.38036062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.26669522" y3="-2.24739311" z3="8.05114891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.94251689" y3="-3.3256253" z3="7.58866068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46547488" y3="-3.40810336" z3="9.68409064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77214301" y3="-2.73413787" z3="10.50569708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52948744" y3="-3.90392375" z3="9.99518259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24016092" y3="-4.18966235" z3="9.58184573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55939353" y3="-1.8097954" z3="6.46860389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27981514" y3="-0.04857276" z3="7.36862924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54856867" y3="0.72051667" z3="7.09365935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.51115661" y3="0.69617485" z3="5.86888826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.72470954" y3="1.24038796" z3="5.32549267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.49711692" y3="0.98931364" z3="5.46634978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.37384463" y3="-0.37844446" z3="5.68887796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.40201139" y3="1.01996506" z3="7.35907882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5356303" y3="2.10356799" z3="7.51181005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22890981" y3="0.51814973" z3="7.89823405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07580446" y3="0.57049336" z3="7.98470264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.88133618" y3="-0.47860566" z3="7.68208204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16867248" y3="0.56878068" z3="9.0928225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88844699" y3="1.4755345" z3="7.61058754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92860873" y3="2.22819597" z3="6.62698787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28089231" y3="1.78186721" z3="8.50085438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3403,.2566,1.8473;-1.661,-.6013,1.6849;-1.8058,.9878,2.4776;-2.5256,.7311,.866;-3.6422,-.1971,2.5075;-4.197,-.8428,1.799;-4.2836,.6864,2.689;-3.4523,-.9493,3.8269;-2.8722,-1.8755,3.6468;-4.4316,-1.2885,4.2025;-2.7832,-.1315,4.9249;-3.259,.8686,5.0208;-1.7211,.0643,4.6867;-2.8709,-.778,6.3112;-2.141,-.6885,8.7254;-3.1252,-1.0828,9.0417;-1.8517,.0776,9.476;-1.1433,-1.8582,8.7978;-1.4845,-2.6318,8.0852;-1.1851,-2.3104,9.8093;.2955,-1.4619,8.4696;.6602,-.7341,9.2243;.2932,-.9278,7.5027;1.2819,-2.6311,8.3804;2.2667,-2.2474,8.0511;.9425,-3.3256,7.5887;1.4655,-3.4081,9.6841;1.7721,-2.7341,10.5057;.5295,-3.9039,9.9952;2.2402,-4.1897,9.5818;-3.5594,-1.8098,6.4686;-2.2798,-.0486,7.3686;-1.5486,.7205,7.0937;-6.5112,.6962,5.8689;-5.7247,1.2404,5.3255;-7.4971,.9893,5.4663;-6.3738,-.3784,5.6889;-6.402,1.02,7.3591;-6.5356,2.1036,7.5118;-7.2289,.5181,7.8982;-5.0758,.5705,7.9847;-4.8813,-.4786,7.6821;-5.1687,.5688,9.0928;-3.8884,1.4755,7.6106;-3.9286,2.2282,6.627;-3.2809,1.7819,8.5009;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722031656031</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">0.008833520363 0.001531648278 0.032422211051 0.008512618495</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="132">-0.024898113 -0.004973944 0.000159442 0.000227754 0.000622876 0.001365683 0.001565678 0.002111242 0.002393607 0.002615747 0.002856872 0.003861085 0.005935677 0.006319641 0.006714929 0.008320138 0.009677645 0.010180409 0.010994901 0.012380324 0.014344621 0.015839793 0.017935141 0.019760345 0.020085303 0.023997453 0.025380642 0.027915464 0.032408910 0.033652036 0.033892030 0.036027695 0.036640053 0.038482039 0.045989596 0.046397453 0.047476374 0.048810611 0.050603673 0.051313462 0.052547117 0.053632926 0.054751703 0.056281116 0.057376715 0.058209286 0.058570406 0.065759127 0.070006768 0.072559618 0.075295328 0.076622976 0.077392172 0.078547725 0.080988075 0.081744551 0.082096538 0.088752364 0.091617214 0.098797061 0.099594218 0.101435867 0.103554140 0.110563150 0.112346451 0.113640961 0.117788685 0.127800575 0.128823761 0.131809317 0.137718513 0.140511458 0.145687005 0.151219617 0.156550197 0.161182927 0.161982418 0.171254120 0.174806693 0.184371258 0.190381347 0.196149426 0.203580003 0.215940594 0.218478855 0.229638397 0.236883388 0.243595821 0.256998240 0.276264308 0.302618371 0.321589408 0.360240805 0.415768812 0.425999230 0.464543703 0.515315092 0.553982949 0.590153971 0.611576190 0.635005135 0.670864868 0.679251452 0.746233901 0.754953690 0.760634379 0.762911506 0.775034270 0.775937461 0.783997566 0.787621951 0.803718789 0.805823013 0.816705593 0.819812761 0.837502642 0.847875260 0.851209024 0.856903507 0.869030248 0.895092250 0.900204262 0.901909141 0.912319159 0.915024627 0.918319592 0.932030448 0.958961840 0.975590612 0.978890665 1.379369439 1.530784083</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.34688842" y3="0.2603832" z3="1.84995106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66952233" y3="-0.59912004" z3="1.68688593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.80977865" y3="0.99098598" z3="2.47959429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.53260257" y3="0.73559248" z3="0.86889524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6493394" y3="-0.19035069" z3="2.51160643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20734673" y3="-0.83347553" z3="1.80345563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.28799261" y3="0.69475251" z3="2.69492952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45962015" y3="-0.94443235" z3="3.82985505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88302027" y3="-1.87245545" z3="3.64792549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43931383" y3="-1.28088508" z3="4.20674026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78593454" y3="-0.12980439" z3="4.92752012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2563817" y3="0.87320458" z3="5.02456655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72278437" y3="0.0609714" z3="4.68819337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87595612" y3="-0.77561035" z3="6.31377154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14101103" y3="-0.68747687" z3="8.72680648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12371797" y3="-1.08122094" z3="9.0428031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.85072715" y3="0.07657069" z3="9.47741436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14510651" y3="-1.85904213" z3="8.79595833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.48873158" y3="-2.63121259" z3="8.08273312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18626496" y3="-2.31258696" z3="9.80678244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29282841" y3="-1.463542" z3="8.46684948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65603105" y3="-0.73606602" z3="9.22097956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29008331" y3="-0.92987679" z3="7.49967019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27930889" y3="-2.63109816" z3="8.37914064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.26273574" y3="-2.24631626" z3="8.05074937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.94168992" y3="-3.32564584" z3="7.5877523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46314179" y3="-3.40758326" z3="9.6829329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77052312" y3="-2.73302465" z3="10.50391338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52765436" y3="-3.90319696" z3="9.99370349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23743479" y3="-4.19030095" z3="9.5810446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56367521" y3="-1.80698581" z3="6.471887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28281004" y3="-0.04556538" z3="7.37130375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54937148" y3="0.72102827" z3="7.0944404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.49129108" y3="0.67957971" z3="5.86208714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.69756052" y3="1.21049533" z3="5.31062552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.47467251" y3="0.96849535" z3="5.44211886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.34325302" y3="-0.41086667" z3="5.70386631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.39777966" y3="1.01577906" z3="7.34936259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5335163" y3="2.1080084" z3="7.48323271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23292784" y3="0.52332278" z3="7.88642764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07641974" y3="0.57756526" z3="7.99329999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.87718846" y3="-0.47511638" z3="7.70421642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17024381" y3="0.58311924" z3="9.09145973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88411368" y3="1.47834735" z3="7.61809233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9242147" y3="2.23265921" z3="6.63447308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27432124" y3="1.78245397" z3="8.50787055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3469,.2604,1.85;-1.6695,-.5991,1.6869;-1.8098,.991,2.4796;-2.5326,.7356,.8689;-3.6493,-.1904,2.5116;-4.2073,-.8335,1.8035;-4.288,.6948,2.6949;-3.4596,-.9444,3.8299;-2.883,-1.8725,3.6479;-4.4393,-1.2809,4.2067;-2.7859,-.1298,4.9275;-3.2564,.8732,5.0246;-1.7228,.061,4.6882;-2.876,-.7756,6.3138;-2.141,-.6875,8.7268;-3.1237,-1.0812,9.0428;-1.8507,.0766,9.4774;-1.1451,-1.859,8.796;-1.4887,-2.6312,8.0827;-1.1863,-2.3126,9.8068;.2928,-1.4635,8.4668;.656,-.7361,9.221;.2901,-.9299,7.4997;1.2793,-2.6311,8.3791;2.2627,-2.2463,8.0507;.9417,-3.3256,7.5878;1.4631,-3.4076,9.6829;1.7705,-2.733,10.5039;.5277,-3.9032,9.9937;2.2374,-4.1903,9.581;-3.5637,-1.807,6.4719;-2.2828,-.0456,7.3713;-1.5494,.721,7.0944;-6.4913,.6796,5.8621;-5.6976,1.2105,5.3106;-7.4747,.9685,5.4421;-6.3433,-.4109,5.7039;-6.3978,1.0158,7.3494;-6.5335,2.108,7.4832;-7.2329,.5233,7.8864;-5.0764,.5776,7.9933;-4.8772,-.4751,7.7042;-5.1702,.5831,9.0915;-3.8841,1.4783,7.6181;-3.9242,2.2327,6.6345;-3.2743,1.7825,8.5079;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722115006128</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">0.012456910877 0.001450981145 0.033374266048 0.008512281633</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="132">-0.025376330 -0.004103551 0.000159587 0.000248375 0.000632938 0.001365236 0.001566839 0.002116093 0.002396611 0.002636421 0.002876014 0.003963161 0.005950222 0.006333049 0.006717737 0.008345527 0.009682625 0.010231037 0.011019235 0.012385784 0.014364648 0.015840913 0.017939421 0.019761256 0.020091731 0.023996284 0.025381364 0.027919535 0.032420078 0.033651893 0.033892361 0.036021708 0.036631180 0.038549118 0.045988641 0.046399701 0.047484691 0.048810544 0.050607998 0.051315458 0.052553648 0.053818595 0.055135367 0.056327815 0.057436967 0.058238936 0.058617974 0.065798704 0.070015219 0.072576972 0.075413872 0.076647281 0.077414079 0.078603750 0.081064777 0.081748931 0.082151942 0.088761802 0.091620098 0.098796844 0.099597653 0.102072031 0.103600633 0.110640825 0.112348425 0.113653386 0.119017817 0.128426636 0.130034595 0.131832332 0.137719670 0.140576785 0.145767137 0.151524553 0.156631412 0.161362289 0.163243576 0.171284495 0.174860594 0.184392876 0.191762418 0.196381056 0.203826986 0.215961830 0.218504400 0.229636854 0.238233580 0.244672838 0.257063204 0.276593261 0.302640366 0.321618976 0.360240855 0.415886276 0.426340894 0.464545665 0.515325580 0.555051380 0.590191726 0.611582747 0.635010575 0.670933283 0.679317270 0.746285031 0.754962922 0.760722666 0.763549599 0.775043804 0.775947748 0.784006591 0.787622760 0.803720221 0.805829558 0.816790049 0.819816469 0.837505865 0.847916021 0.851239052 0.856903068 0.869035756 0.895097461 0.900425077 0.902492605 0.912375742 0.915027160 0.918404463 0.932477092 0.959482484 0.977500329 0.987744162 1.379409657 1.530793579</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">92</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.35434772" y3="0.2653952" z3="1.85224586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68011029" y3="-0.59595188" z3="1.68687916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.81405432" y3="0.99286222" z3="2.48207984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.53998163" y3="0.74228861" z3="0.87217484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65674386" y3="-0.18242112" z3="2.51553395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.21771517" y3="-0.82332004" z3="1.80750361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.29264531" y3="0.70421138" z3="2.70107966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46700019" y3="-0.93827412" z3="3.8326829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.89329648" y3="-1.86775595" z3="3.64934694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.44704008" y3="-1.27216792" z3="4.21066433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78961975" y3="-0.12655551" z3="4.92984575">
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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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87957862" y3="-0.77315689" z3="6.31635248">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1441642" y3="-1.86008116" z3="8.79907412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18500061" y3="-2.31202756" z3="9.81080098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29399018" y3="-1.46539262" z3="8.4671953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66095919" y3="-0.73608245" z3="9.21965105">
                           <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="a24" x3="1.27927007" y3="-2.63529469" z3="8.37830644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.2651218" y3="-2.25449464" z3="8.04444553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.93507925" y3="-3.33203614" z3="7.58866597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46517301" y3="-3.40949252" z3="9.68334394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77370177" y3="-2.73388164" z3="10.50275481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52923386" y3="-3.90347992" z3="9.9970891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23901576" y3="-4.19163966" z3="9.58184769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57401971" y3="-1.80056298" z3="6.4747777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2784925" y3="-0.04930786" z3="7.37134812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.6772643" y3="1.18397103" z3="5.30481456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.45324199" y3="0.93512108" z3="5.41826319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.32385311" y3="-0.42583257" z3="5.70094889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.39274135" y3="1.01412605" z3="7.33617272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53027507" y3="2.10457968" z3="7.45651822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23018333" y3="0.52565702" z3="7.87284821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.87696799" y3="-0.46689669" z3="7.71771514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1906513" y3="0.60993954" z3="9.10130262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88645227" y3="1.48624907" z3="7.62334904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92441987" y3="2.24396639" z3="6.64376233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27200537" y3="1.78223834" z3="8.51260697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3543,.2654,1.8522;-1.6801,-.596,1.6869;-1.8141,.9929,2.4821;-2.54,.7423,.8722;-3.6567,-.1824,2.5155;-4.2177,-.8233,1.8075;-4.2926,.7042,2.7011;-3.467,-.9383,3.8327;-2.8933,-1.8678,3.6493;-4.447,-1.2722,4.2107;-2.7896,-.1266,4.9298;-3.2556,.8779,5.0258;-1.7261,.0594,4.69;-2.8796,-.7732,6.3164;-2.1386,-.6886,8.7278;-3.1232,-1.0793,9.047;-1.8453,.0771,9.4771;-1.1442,-1.8601,8.7991;-1.4884,-2.6332,8.0875;-1.185,-2.312,9.8108;.294,-1.4654,8.4672;.661,-.7361,9.2197;.2898,-.9339,7.4987;1.2793,-2.6353,8.3783;2.2651,-2.2545,8.0444;.9351,-3.332,7.5887;1.4652,-3.4095,9.6833;1.7737,-2.7339,10.5028;.5292,-3.9035,9.9971;2.239,-4.1916,9.5818;-3.574,-1.8006,6.4748;-2.2785,-.0493,7.3713;-1.5465,.7183,7.0942;-6.472,.6539,5.8517;-5.6773,1.184,5.3048;-7.4532,.9351,5.4183;-6.3239,-.4258,5.7009;-6.3927,1.0141,7.3362;-6.5303,2.1046,7.4565;-7.2302,.5257,7.8728;-5.0777,.5842,7.9942;-4.877,-.4669,7.7177;-5.1907,.6099,9.1013;-3.8865,1.4862,7.6233;-3.9244,2.244,6.6438;-3.272,1.7822,8.5126;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722194705956</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">0.011480097376 0.001396394765 0.028131762091 0.008512876033</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="132">-0.027550462 -0.003075902 0.000161736 0.000249575 0.000657634 0.001370170 0.001567809 0.002116342 0.002396690 0.002639126 0.002881582 0.004025229 0.005950227 0.006355316 0.006717603 0.008361199 0.009702919 0.010229478 0.011033869 0.012402356 0.014402986 0.015842836 0.017944304 0.019781365 0.020101710 0.023995459 0.025381716 0.027920108 0.032438464 0.033651803 0.033898934 0.036058645 0.036706419 0.038915972 0.045988567 0.046407322 0.047507919 0.048810831 0.050623646 0.051324729 0.052559316 0.053920251 0.055414425 0.056364903 0.057564106 0.058257092 0.058697234 0.065840374 0.070014180 0.072603079 0.075399486 0.076645795 0.077411523 0.078597038 0.081063955 0.081748603 0.082143615 0.088762546 0.091622210 0.098797496 0.099597866 0.102416109 0.103981208 0.110708146 0.112349501 0.113667700 0.119605911 0.128481096 0.130917774 0.131859711 0.137720564 0.140655348 0.145853150 0.151762602 0.156634803 0.161429624 0.163568772 0.171322996 0.174862530 0.184433741 0.194100466 0.197135529 0.204102582 0.216011925 0.218527301 0.229660806 0.239632843 0.247168619 0.257055078 0.276523740 0.302668188 0.321621728 0.360250483 0.415883455 0.426326179 0.464564552 0.515435724 0.555089908 0.590270101 0.611627963 0.635013664 0.671116623 0.679369158 0.746297431 0.754966196 0.760769291 0.764300529 0.775060755 0.775979294 0.784061951 0.787622720 0.803720294 0.805866329 0.817143501 0.819851761 0.837520170 0.847943091 0.851310241 0.856916911 0.869049771 0.895097324 0.900520507 0.902833858 0.912400409 0.915027562 0.918522508 0.933084822 0.959562297 0.977696078 0.996399061 1.379466177 1.530799047</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">93</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.3623121" y3="0.27008974" z3="1.85502224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69033196" y3="-0.59251452" z3="1.68736743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.81945657" y3="0.99563877" z3="2.48500633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.54847276" y3="0.74881694" z3="0.87592414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66458328" y3="-0.17534557" z3="2.5198098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.22820959" y3="-0.81361317" z3="1.81180634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.29789992" y3="0.7124057" z3="2.70778943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47452439" y3="-0.93371485" z3="3.83541081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.90434867" y3="-1.86469586" z3="3.64920736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.45490897" y3="-1.26513271" z3="4.21400401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79128289" y3="-0.12603359" z3="4.93241124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25170741" y3="0.88134812" z3="5.03133291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72725691" y3="0.05496981" z3="4.69032437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88187268" y3="-0.77165654" z3="6.31909298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14085591" y3="-0.68409086" z3="8.73042666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12401504" y3="-1.07394634" z3="9.05286815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.84349542" y3="0.07977601" z3="9.47954913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1482671" y3="-1.85870757" z3="8.79511396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4960055" y3="-2.62907299" z3="8.081726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18765614" y3="-2.31331616" z3="9.80551745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29014514" y3="-1.4662708" z3="8.46259736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65582225" y3="-0.73709784" z3="9.21440359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28673566" y3="-0.9345792" z3="7.49443332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27466676" y3="-2.63626407" z3="8.37625594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.25803451" y3="-2.25410456" z3="8.04414882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.93420615" y3="-3.33329929" z3="7.58843241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46033439" y3="-3.40757962" z3="9.68297949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76955572" y3="-2.72975611" z3="10.50069464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52494815" y3="-3.9012561" z3="9.99802471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23407112" y3="-4.19085767" z3="9.58284508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57244516" y3="-1.80151918" z3="6.47866376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28562962" y3="-0.04274893" z3="7.3749266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55171375" y3="0.72255165" z3="7.0963766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.44980602" y3="0.6367917" z3="5.8426892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.65174967" y3="1.16247085" z3="5.29548154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.42612621" y3="0.90884647" z3="5.40464121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.2964415" y3="-0.45172155" z3="5.71226923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38307687" y3="1.01117588" z3="7.32258702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51950711" y3="2.10409611" z3="7.42838646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22783016" y3="0.53187386" z3="7.85647491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07599152" y3="0.58805537" z3="8.00323312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.87134874" y3="-0.4702586" z3="7.74313044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.19091343" y3="0.61888752" z3="9.09809302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87834723" y3="1.48207151" z3="7.62835596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91571514" y3="2.24018291" z3="6.64819422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26838329" y3="1.77956157" z3="8.51985883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3623,.2701,1.855;-1.6903,-.5925,1.6874;-1.8195,.9956,2.485;-2.5485,.7488,.8759;-3.6646,-.1753,2.5198;-4.2282,-.8136,1.8118;-4.2979,.7124,2.7078;-3.4745,-.9337,3.8354;-2.9043,-1.8647,3.6492;-4.4549,-1.2651,4.214;-2.7913,-.126,4.9324;-3.2517,.8813,5.0313;-1.7273,.055,4.6903;-2.8819,-.7717,6.3191;-2.1409,-.6841,8.7304;-3.124,-1.0739,9.0529;-1.8435,.0798,9.4795;-1.1483,-1.8587,8.7951;-1.496,-2.6291,8.0817;-1.1877,-2.3133,9.8055;.2901,-1.4663,8.4626;.6558,-.7371,9.2144;.2867,-.9346,7.4944;1.2747,-2.6363,8.3763;2.258,-2.2541,8.0441;.9342,-3.3333,7.5884;1.4603,-3.4076,9.683;1.7696,-2.7298,10.5007;.5249,-3.9013,9.998;2.2341,-4.1909,9.5828;-3.5724,-1.8015,6.4787;-2.2856,-.0427,7.3749;-1.5517,.7226,7.0964;-6.4498,.6368,5.8427;-5.6517,1.1625,5.2955;-7.4261,.9088,5.4046;-6.2964,-.4517,5.7123;-6.3831,1.0112,7.3226;-6.5195,2.1041,7.4284;-7.2278,.5319,7.8565;-5.076,.5881,8.0032;-4.8713,-.4703,7.7431;-5.1909,.6189,9.0981;-3.8783,1.4821,7.6284;-3.9157,2.2402,6.6482;-3.2684,1.7796,8.5199;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722267224592</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">0.009076773522 0.001194627315 0.032652608373 0.008513070135</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="132">-0.029223524 -0.002714735 0.000174033 0.000261723 0.000661093 0.001371570 0.001580950 0.002116569 0.002399810 0.002643895 0.002892690 0.004031338 0.005959470 0.006454300 0.006716620 0.008359717 0.009721488 0.010281259 0.011041301 0.012414221 0.014436571 0.015848767 0.017958862 0.019796673 0.020116680 0.024000629 0.025381538 0.027919993 0.032445400 0.033652692 0.033905043 0.036075190 0.036750408 0.039291467 0.045989459 0.046412626 0.047523265 0.048810219 0.050647997 0.051336071 0.052562882 0.053950921 0.055574386 0.056421447 0.057766782 0.058264561 0.058855410 0.065872305 0.070017236 0.072608121 0.075390030 0.076644370 0.077412339 0.078595820 0.081241177 0.081769878 0.082215482 0.088863557 0.091635302 0.098797671 0.099597516 0.102558889 0.104227698 0.110726502 0.112350934 0.113675716 0.119938152 0.128488627 0.131016895 0.131861901 0.137725008 0.140678382 0.145946744 0.151941431 0.156669566 0.161451839 0.163563820 0.171330288 0.174874309 0.184448719 0.195129464 0.198361361 0.204215499 0.216055389 0.218532830 0.229677840 0.240439632 0.250097722 0.257098870 0.276568923 0.302674165 0.321671747 0.360266134 0.415920412 0.426385706 0.464603056 0.515546141 0.555140609 0.590293967 0.611658676 0.635016224 0.671120861 0.679370353 0.746304431 0.754968413 0.760804056 0.765217216 0.775074970 0.776003107 0.784110758 0.787622707 0.803720267 0.805893958 0.817378880 0.819906413 0.837718758 0.847955578 0.851356610 0.856939628 0.869070250 0.895110219 0.900599476 0.903033534 0.912412381 0.915027695 0.918576102 0.933321529 0.960320185 0.977836107 1.002249952 1.379796973 1.530890103</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">94</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.36780658" y3="0.27469318" z3="1.85715872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69779988" y3="-0.58925799" z3="1.68722112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.82198512" y3="0.99858994" z3="2.4868373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.55504557" y3="0.75501658" z3="0.87896864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67003135" y3="-0.16896135" z3="2.52400248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.23704314" y3="-0.80512146" z3="1.8164841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.3010102" y3="0.72018774" z3="2.71447918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47912222" y3="-0.92932314" z3="3.8384085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.91105786" y3="-1.86137399" z3="3.65051315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.4597445" y3="-1.25895999" z3="4.21862027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79302184" y3="-0.12375296" z3="4.93486691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24842912" y3="0.88568591" z3="5.03268883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72801736" y3="0.05197989" z3="4.69307319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8865845" y3="-0.76875264" z3="6.32156849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14026773" y3="-0.68428576" z3="8.7315577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12322989" y3="-1.07287247" z3="9.05418386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.84251228" y3="0.0787568" z3="9.48009627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14906141" y3="-1.85885998" z3="8.79632347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.49793209" y3="-2.62920763" z3="8.08410754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18777033" y3="-2.31298822" z3="9.80706031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28902001" y3="-1.46766774" z3="8.46098406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65798044" y3="-0.73766543" z3="9.21147503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28446031" y3="-0.93765772" z3="7.49168984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2727002" y3="-2.63836148" z3="8.37394195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.25687316" y3="-2.25799315" z3="8.03935084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.92902823" y3="-3.33611657" z3="7.58670037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.45993307" y3="-3.4093322" z3="9.68056954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77048948" y3="-2.73159357" z3="10.49758481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52461921" y3="-3.90208769" z3="9.99688432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23307491" y3="-4.19267676" z3="9.57999038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57933192" y3="-1.79609638" z3="6.48099705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28592633" y3="-0.04220939" z3="7.37687775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.550341" y3="0.72122066" z3="7.09682024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.43283719" y3="0.6134857" z3="5.83748153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.63015055" y3="1.12984384" z3="5.2862141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.40814086" y3="0.88102437" z3="5.37643855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.27468516" y3="-0.4751424" z3="5.72185198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37969007" y3="1.00954641" z3="7.31269555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51645208" y3="2.10289098" z3="7.40314064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22652774" y3="0.53350657" z3="7.84381234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07680381" y3="0.59703216" z3="8.0057328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.86953342" y3="-0.4651744" z3="7.76235074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.21131815" y3="0.65154013" z3="9.11122911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87633451" y3="1.48787304" z3="7.63400781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91355329" y3="2.24927153" z3="6.65586732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26304877" y3="1.78180325" z3="8.52497955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3678,.2747,1.8572;-1.6978,-.5893,1.6872;-1.822,.9986,2.4868;-2.555,.755,.879;-3.67,-.169,2.524;-4.237,-.8051,1.8165;-4.301,.7202,2.7145;-3.4791,-.9293,3.8384;-2.9111,-1.8614,3.6505;-4.4597,-1.259,4.2186;-2.793,-.1238,4.9349;-3.2484,.8857,5.0327;-1.728,.052,4.6931;-2.8866,-.7688,6.3216;-2.1403,-.6843,8.7316;-3.1232,-1.0729,9.0542;-1.8425,.0788,9.4801;-1.1491,-1.8589,8.7963;-1.4979,-2.6292,8.0841;-1.1878,-2.313,9.8071;.289,-1.4677,8.461;.658,-.7377,9.2115;.2845,-.9377,7.4917;1.2727,-2.6384,8.3739;2.2569,-2.258,8.0394;.929,-3.3361,7.5867;1.4599,-3.4093,9.6806;1.7705,-2.7316,10.4976;.5246,-3.9021,9.9969;2.2331,-4.1927,9.58;-3.5793,-1.7961,6.481;-2.2859,-.0422,7.3769;-1.5503,.7212,7.0968;-6.4328,.6135,5.8375;-5.6302,1.1298,5.2862;-7.4081,.881,5.3764;-6.2747,-.4751,5.7219;-6.3797,1.0095,7.3127;-6.5165,2.1029,7.4031;-7.2265,.5335,7.8438;-5.0768,.597,8.0057;-4.8695,-.4652,7.7624;-5.2113,.6515,9.1112;-3.8763,1.4879,7.634;-3.9136,2.2493,6.6559;-3.263,1.7818,8.525;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722315929052</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">0.007227067591 0.001325852610 0.034108415815 0.008512753519</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="132">-0.029429660 -0.004184950 0.000174867 0.000284889 0.000660838 0.001373990 0.001584612 0.002116329 0.002401986 0.002656930 0.002928184 0.004031540 0.005970909 0.006580837 0.006717116 0.008371491 0.009736365 0.010367273 0.011050343 0.012435030 0.014435991 0.015910961 0.017988039 0.019804903 0.020323546 0.024052641 0.025398375 0.027921854 0.032448593 0.033654081 0.033904384 0.036072486 0.036744088 0.039292844 0.045991071 0.046413077 0.047519389 0.048811795 0.050662176 0.051334322 0.052562322 0.053945600 0.055627567 0.056486335 0.057939450 0.058273233 0.059206267 0.065943894 0.070016363 0.072636312 0.075382576 0.076650188 0.077413600 0.078638387 0.081654417 0.081893906 0.083959606 0.089276453 0.091647167 0.098797960 0.099598681 0.102669578 0.104198684 0.110724857 0.112351734 0.113677023 0.120300127 0.128488269 0.131085468 0.131870531 0.137728702 0.140676279 0.145990246 0.151992766 0.156821287 0.161451069 0.164121851 0.171330011 0.174926891 0.184450192 0.195438935 0.199201156 0.204299169 0.216085830 0.218544442 0.229697740 0.240575886 0.251777290 0.257430593 0.277667785 0.302673858 0.321733132 0.360276404 0.416054475 0.426551515 0.464639786 0.515578023 0.555346789 0.590301251 0.611658271 0.635030217 0.671598363 0.679483960 0.746397699 0.754975757 0.760844543 0.766258573 0.775076210 0.776004002 0.784115623 0.787623261 0.803722198 0.805895185 0.817438337 0.819911092 0.838441001 0.847958396 0.851360192 0.856940323 0.869089135 0.895136135 0.900707003 0.903414296 0.912451804 0.915029704 0.918585434 0.933389323 0.962938645 0.977973051 1.005479749 1.380055457 1.530983534</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">95</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.3757005" y3="0.27993047" z3="1.85988842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70918589" y3="-0.58590616" z3="1.68701976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.82640279" y3="1.00062737" z3="2.48986683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.5633029" y3="0.76244294" z3="0.88290378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67761426" y3="-0.16076591" z3="2.52851524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.24719495" y3="-0.79460802" z3="1.8211391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.30613574" y3="0.7295476" z3="2.72142093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48647569" y3="-0.92346638" z3="3.84141669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.92157069" y3="-1.85689996" z3="3.65118041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.46727329" y3="-1.2506018" z3="4.22242175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79566847" y3="-0.12172719" z3="4.93774534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.245585" y3="0.89016228" z3="5.03641502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72995603" y3="0.04844516" z3="4.69535868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89010851" y3="-0.76673265" z3="6.32456873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14006195" y3="-0.6821725" z3="8.73396498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12410003" y3="-1.06783443" z3="9.0627208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83564652" y3="0.0821917" z3="9.48123457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15060739" y3="-1.85916521" z3="8.79617292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.50208478" y3="-2.62955345" z3="8.08485439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18821345" y3="-2.31262996" z3="9.80733185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28730121" y3="-1.46917695" z3="8.45888043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65540004" y3="-0.73871445" z3="9.207657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28168064" y3="-0.94043641" z3="7.48894803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26977969" y3="-2.64093632" z3="8.37231544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.2545154" y3="-2.2632543" z3="8.03333657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.92220033" y3="-3.34069317" z3="7.58754381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.45867645" y3="-3.40886503" z3="9.68063636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77130255" y3="-2.72964105" z3="10.49563072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52299323" y3="-3.89969323" z3="9.99996457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23060515" y3="-4.19378513" z3="9.58001804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58462825" y3="-1.79343952" z3="6.48450326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28857657" y3="-0.04037772" z3="7.37928342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55192763" y3="0.72135207" z3="7.09821082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.41048502" y3="0.58923504" z3="5.82588435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.60455247" y3="1.10350413" z3="5.28089701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.37853461" y3="0.84691595" z3="5.36586183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.2531171" y3="-0.49471911" z3="5.72262494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37247098" y3="1.00420456" z3="7.29732809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51319102" y3="2.10155294" z3="7.37055733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22737754" y3="0.53873279" z3="7.83031257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07706861" y3="0.60277511" z3="8.01325421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.86800905" y3="-0.4544502" z3="7.77951917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.21125462" y3="0.66046109" z3="9.10292236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87380432" y3="1.49158534" z3="7.6401387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90972398" y3="2.25466786" z3="6.66335604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2608129" y3="1.78236806" z3="8.53216297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3757,.2799,1.8599;-1.7092,-.5859,1.687;-1.8264,1.0006,2.4899;-2.5633,.7624,.8829;-3.6776,-.1608,2.5285;-4.2472,-.7946,1.8211;-4.3061,.7295,2.7214;-3.4865,-.9235,3.8414;-2.9216,-1.8569,3.6512;-4.4673,-1.2506,4.2224;-2.7957,-.1217,4.9377;-3.2456,.8902,5.0364;-1.73,.0484,4.6954;-2.8901,-.7667,6.3246;-2.1401,-.6822,8.734;-3.1241,-1.0678,9.0627;-1.8356,.0822,9.4812;-1.1506,-1.8592,8.7962;-1.5021,-2.6296,8.0849;-1.1882,-2.3126,9.8073;.2873,-1.4692,8.4589;.6554,-.7387,9.2077;.2817,-.9404,7.4889;1.2698,-2.6409,8.3723;2.2545,-2.2633,8.0333;.9222,-3.3407,7.5875;1.4587,-3.4089,9.6806;1.7713,-2.7296,10.4956;.523,-3.8997,10;2.2306,-4.1938,9.58;-3.5846,-1.7934,6.4845;-2.2886,-.0404,7.3793;-1.5519,.7214,7.0982;-6.4105,.5892,5.8259;-5.6046,1.1035,5.2809;-7.3785,.8469,5.3659;-6.2531,-.4947,5.7226;-6.3725,1.0042,7.2973;-6.5132,2.1016,7.3706;-7.2274,.5387,7.8303;-5.0771,.6028,8.0133;-4.868,-.4545,7.7795;-5.2113,.6605,9.1029;-3.8738,1.4916,7.6401;-3.9097,2.2547,6.6634;-3.2608,1.7824,8.5322;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722330889846</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">0.008665025665 0.001699885615 0.028851245527 0.008512379154</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="132">-0.029598390 -0.007390279 0.000175148 0.000286734 0.000682002 0.001419022 0.001590610 0.002115470 0.002401395 0.002656734 0.002939290 0.004031531 0.005986789 0.006587240 0.006736833 0.008422023 0.009764803 0.010362440 0.011057556 0.012476589 0.014448058 0.016009764 0.018011892 0.019805769 0.020565800 0.024139291 0.025437663 0.027921183 0.032448306 0.033656679 0.033924334 0.036097788 0.036778064 0.039318190 0.046005461 0.046418388 0.047613671 0.048846778 0.050664054 0.051334036 0.052562072 0.053952309 0.055623830 0.056554805 0.057982956 0.058277979 0.059635272 0.066047036 0.070028254 0.072724810 0.075366392 0.076651716 0.077416229 0.078715089 0.081688636 0.081916451 0.087626137 0.091610224 0.093263238 0.098802463 0.099604269 0.102855412 0.105105444 0.110781089 0.112352209 0.113676694 0.120937392 0.128491923 0.131669795 0.132097334 0.137729975 0.140701984 0.146037887 0.152021616 0.157518738 0.161476695 0.165915008 0.171353293 0.175039943 0.184447931 0.195613289 0.199516670 0.204278444 0.216088881 0.218606511 0.229978618 0.240563334 0.252244289 0.257812405 0.279384020 0.302676235 0.321755271 0.360285608 0.416169143 0.426580929 0.464700574 0.515576848 0.555628688 0.590402485 0.611724577 0.635054252 0.673531879 0.679964139 0.746588458 0.755001463 0.760901505 0.767657636 0.775083308 0.776017336 0.784138206 0.787626915 0.803729669 0.805931797 0.818716028 0.819951971 0.840449106 0.847958864 0.851372370 0.856957124 0.869098077 0.895137897 0.900735441 0.903516674 0.912490168 0.915036226 0.918585026 0.933389577 0.967706067 0.978291319 1.008923667 1.380082947 1.531026876</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">96</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38207807" y3="0.28541873" z3="1.86229757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7171663" y3="-0.58107925" z3="1.6860608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.83053511" y3="1.00359209" z3="2.49311624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.57034139" y3="0.770776" z3="0.8869834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68356601" y3="-0.15410703" z3="2.53231727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.25590127" y3="-0.78504007" z3="1.82478679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.30954821" y3="0.7370519" z3="2.72814331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49141737" y3="-0.9194147" z3="3.84345077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.92838292" y3="-1.85332623" z3="3.65058916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.47218338" y3="-1.24589335" z3="4.22481962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79700911" y3="-0.12077217" z3="4.94003412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24218797" y3="0.89315283" z3="5.04053541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73092436" y3="0.0455908" z3="4.69688935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89301651" y3="-0.76490053" z3="6.32686785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14253052" y3="-0.6781131" z3="8.73668154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12442988" y3="-1.06313486" z3="9.06752107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83628348" y3="0.08406099" z3="9.48291955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15481618" y3="-1.85659613" z3="8.79472263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.50877833" y3="-2.62548348" z3="8.08304823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19060668" y3="-2.31177289" z3="9.80502816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28391247" y3="-1.47015483" z3="8.45495761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65660659" y3="-0.73876323" z3="9.20317404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27917045" y3="-0.94200207" z3="7.48479194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2650369" y3="-2.64389572" z3="8.36926264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.24816276" y3="-2.26617433" z3="8.03024047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.9186113" y3="-3.34431099" z3="7.58653931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4556248" y3="-3.40893476" z3="9.67910812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7690644" y3="-2.72752021" z3="10.49223473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52154841" y3="-3.90037328" z3="10.00086133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.22828675" y3="-4.19244491" z3="9.57984952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58357839" y3="-1.79330081" z3="6.48692343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29556029" y3="-0.03415809" z3="7.38289353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55584452" y3="0.72424088" z3="7.09996131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.39227348" y3="0.57291469" z3="5.82410378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.58539816" y3="1.08074804" z3="5.27206504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.36230684" y3="0.82127693" z3="5.34115437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.22465407" y3="-0.52296232" z3="5.74257618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.362743" y3="1.00547677" z3="7.28801424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49640888" y3="2.09681392" z3="7.35087161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.2196278" y3="0.54333108" z3="7.81480966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07616736" y3="0.60713492" z3="8.01162528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.86711093" y3="-0.46617167" z3="7.80284759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.22969783" y3="0.68931234" z3="9.1136612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86615898" y3="1.48693027" z3="7.63932235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9002323" y3="2.25236229" z3="6.66345144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26052775" y3="1.78107174" z3="8.5357747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3821,.2854,1.8623;-1.7172,-.5811,1.6861;-1.8305,1.0036,2.4931;-2.5703,.7708,.887;-3.6836,-.1541,2.5323;-4.2559,-.785,1.8248;-4.3095,.7371,2.7281;-3.4914,-.9194,3.8435;-2.9284,-1.8533,3.6506;-4.4722,-1.2459,4.2248;-2.797,-.1208,4.94;-3.2422,.8932,5.0405;-1.7309,.0456,4.6969;-2.893,-.7649,6.3269;-2.1425,-.6781,8.7367;-3.1244,-1.0631,9.0675;-1.8363,.0841,9.4829;-1.1548,-1.8566,8.7947;-1.5088,-2.6255,8.083;-1.1906,-2.3118,9.805;.2839,-1.4702,8.455;.6566,-.7388,9.2032;.2792,-.942,7.4848;1.265,-2.6439,8.3693;2.2482,-2.2662,8.0302;.9186,-3.3443,7.5865;1.4556,-3.4089,9.6791;1.7691,-2.7275,10.4922;.5215,-3.9004,10.0009;2.2283,-4.1924,9.5798;-3.5836,-1.7933,6.4869;-2.2956,-.0342,7.3829;-1.5558,.7242,7.1;-6.3923,.5729,5.8241;-5.5854,1.0807,5.2721;-7.3623,.8213,5.3412;-6.2247,-.523,5.7426;-6.3627,1.0055,7.288;-6.4964,2.0968,7.3509;-7.2196,.5433,7.8148;-5.0762,.6071,8.0116;-4.8671,-.4662,7.8028;-5.2297,.6893,9.1137;-3.8662,1.4869,7.6393;-3.9002,2.2524,6.6635;-3.2605,1.7811,8.5358;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722355309549</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">0.010748919300 0.002028943398 0.036889150703 0.008512816762</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="132">-0.032561518 -0.005690233 0.000174999 0.000288013 0.000686950 0.001417285 0.001592055 0.002118572 0.002400902 0.002667223 0.002944615 0.004035632 0.005986413 0.006613193 0.006742573 0.008428935 0.009772814 0.010387790 0.011072556 0.012530281 0.014452409 0.016003782 0.018012329 0.019804544 0.020542572 0.024136782 0.025436960 0.027924809 0.032448879 0.033656774 0.033940221 0.036107521 0.036784661 0.039385283 0.046079395 0.046444883 0.047781399 0.048923912 0.050666107 0.051344996 0.052562403 0.053947677 0.055795456 0.056599914 0.057980896 0.058281819 0.059788203 0.066147247 0.070045733 0.072763362 0.075354520 0.076650804 0.077421488 0.078767259 0.081700133 0.081926066 0.088243499 0.091639940 0.097980488 0.098833689 0.099644270 0.102914428 0.108880931 0.111225151 0.112352849 0.113678287 0.122523636 0.128493550 0.131830740 0.133482949 0.137732897 0.140732650 0.146111487 0.152027786 0.158611462 0.161589220 0.169222011 0.171544496 0.175099625 0.184461462 0.195680640 0.199548467 0.204307206 0.216095364 0.218700939 0.230894238 0.240951801 0.252241374 0.257975073 0.281749426 0.302676828 0.321755325 0.360287710 0.416253665 0.426580101 0.464750939 0.515576678 0.555858860 0.590432835 0.611796037 0.635060308 0.675627492 0.680927705 0.746636177 0.755011970 0.760924475 0.768111098 0.775117499 0.776054713 0.784190852 0.787629135 0.803746359 0.805982961 0.819796056 0.822660821 0.845035742 0.847965937 0.851423251 0.857055265 0.869111476 0.895150869 0.900734424 0.903509788 0.912517800 0.915048032 0.918584748 0.933439038 0.973602571 0.979307563 1.014592167 1.380163437 1.531029895</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">97</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38785325" y3="0.29158171" z3="1.86454024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72587941" y3="-0.57637764" z3="1.68471003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.83271106" y3="1.00701011" z3="2.49578149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.57766289" y3="0.77967626" z3="0.89069701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68888499" y3="-0.14673574" z3="2.5366927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.26434817" y3="-0.77571695" z3="1.82937778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.31328763" y3="0.74530865" z3="2.73579712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49484584" y3="-0.91503114" z3="3.84599502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.93287217" y3="-1.8490878" z3="3.65021355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.47530778" y3="-1.24100304" z3="4.22891728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.798123" y3="-0.11869885" z3="4.94255187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73102701" y3="0.04268889" z3="4.6997346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89705334" y3="-0.76235628" z3="6.32970742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</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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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18873759" y3="-2.30936641" z3="9.81090197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2847364" y3="-1.47428499" z3="8.45411959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a22" x3="0.65865875" y3="-0.74216199" z3="9.19907702">
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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>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.24680263" y3="-2.27149588" z3="8.02707239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.91590347" y3="-3.34887673" z3="7.58690273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.22767958" y3="-4.1990041" z3="9.57682397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59376387" y3="-1.78627532" z3="6.4902994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29208591" y3="-0.03638679" z3="7.38395231">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55187084" y3="0.72099136" z3="7.09940175">
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                        </atom>
                        <atom elementType="C" id="a34" x3="-6.38020521" y3="0.54611018" z3="5.81318213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.21234803" y3="-0.54038341" z3="5.73932608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50721754" y3="2.10044388" z3="7.31398246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.2247019" y3="0.544341" z3="7.80317321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07706435" y3="0.61976488" z3="8.02395951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8617863" y3="-0.44720553" z3="7.823025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.23368202" y3="0.71022381" z3="9.11321413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86732893" y3="1.49907673" z3="7.64752016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9037038" y3="2.26353103" z3="6.6708144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25306312" y3="1.7884988" z3="8.53908237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3879,.2916,1.8645;-1.7259,-.5764,1.6847;-1.8327,1.007,2.4958;-2.5777,.7797,.8907;-3.6889,-.1467,2.5367;-4.2643,-.7757,1.8294;-4.3133,.7453,2.7358;-3.4948,-.915,3.846;-2.9329,-1.8491,3.6502;-4.4753,-1.241,4.2289;-2.7981,-.1187,4.9426;-3.2389,.8971,5.0414;-1.731,.0427,4.6997;-2.8971,-.7624,6.3297;-2.1396,-.6784,8.738;-3.1221,-1.0613,9.0694;-1.8326,.0847,9.4829;-1.1536,-1.8582,8.7986;-1.5106,-2.6291,8.0904;-1.1887,-2.3094,9.8109;.2847,-1.4743,8.4541;.6587,-.7422,9.1991;.2775,-.9489,7.4823;1.2643,-2.6481,8.3684;2.2468,-2.2715,8.0271;.9159,-3.3489,7.5869;1.4573,-3.4123,9.6782;1.7748,-2.7308,10.4895;.5224,-3.9008,10.0032;2.2277,-4.199,9.5768;-3.5938,-1.7863,6.4903;-2.2921,-.0364,7.384;-1.5519,.721,7.0994;-6.3802,.5461,5.8132;-5.5708,1.0515,5.2637;-7.3436,.7865,5.3283;-6.2123,-.5404,5.7393;-6.365,1,7.273;-6.5072,2.1004,7.314;-7.2247,.5443,7.8032;-5.0771,.6198,8.024;-4.8618,-.4472,7.823;-5.2337,.7102,9.1132;-3.8673,1.4991,7.6475;-3.9037,2.2635,6.6708;-3.2531,1.7885,8.5391;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722462704284</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">0.010348661813 0.001271287194 0.030808610043 0.008512483183</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="132">-0.034016062 -0.003068336 0.000176978 0.000302269 0.000697905 0.001425214 0.001592701 0.002121266 0.002419088 0.002703910 0.002999521 0.004080281 0.005987826 0.006654252 0.006806593 0.008431884 0.009772066 0.010392071 0.011158211 0.012586863 0.014465679 0.016076948 0.018023813 0.019820773 0.020946800 0.024175317 0.025479738 0.027925819 0.032456459 0.033656644 0.033940245 0.036123076 0.036872923 0.039400129 0.046136172 0.046456718 0.047826955 0.049053716 0.050668612 0.051434915 0.052580441 0.054001429 0.056437833 0.056894899 0.057987155 0.058280248 0.059956055 0.066233747 0.070054452 0.072774985 0.075340002 0.076648844 0.077421408 0.078788980 0.081703951 0.081945452 0.088425151 0.091639768 0.098743057 0.099185627 0.099840697 0.103128951 0.109927222 0.111754812 0.112353873 0.113677702 0.123878577 0.128498163 0.131880882 0.133575829 0.137743949 0.140729553 0.146198627 0.152046973 0.159216989 0.161707573 0.170767168 0.172453470 0.175115130 0.184572196 0.195680307 0.199596826 0.204481389 0.216092654 0.218776803 0.231440636 0.241313353 0.252336331 0.257993775 0.281705825 0.302676777 0.321757985 0.360288718 0.416275449 0.426604805 0.464770393 0.515636265 0.556697043 0.590579991 0.611803375 0.635071437 0.675794591 0.680913643 0.746653283 0.755012809 0.760924066 0.768129862 0.775117170 0.776055034 0.784194148 0.787629906 0.803766748 0.805982303 0.819802011 0.823694584 0.846669596 0.847981157 0.851431274 0.857095913 0.869116179 0.895231245 0.900818545 0.904176087 0.912518382 0.915055787 0.918584972 0.933679993 0.974244214 0.979731593 1.023559718 1.380463658 1.531102684</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">98</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.3964494" y3="0.2997651" z3="1.86718337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.73764967" y3="-0.56918115" z3="1.68105708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.83717631" y3="1.01041907" z3="2.49986939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.58797444" y3="0.79278614" z3="0.89636052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69596928" y3="-0.13757898" z3="2.54203093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.27516839" y3="-0.76221796" z3="1.8343453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.31696559" y3="0.75515557" z3="2.74648642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49931649" y3="-0.91027278" z3="3.84800457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.93905309" y3="-1.8442616" z3="3.64787119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.47889869" y3="-1.23643047" z3="4.23189326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79866173" y3="-0.11779033" z3="4.94509475">
                           <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="a13" x3="-1.73106962" y3="0.03921885" z3="4.70196516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89867331" y3="-0.76105385" z3="6.33289339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13763906" y3="-0.67446715" z3="8.74062847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12210794" y3="-1.05212897" z3="9.07951431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82200709" y3="0.09095217" z3="9.48296131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15449116" y3="-1.85742936" z3="8.80010565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.51359415" y3="-2.62793235" z3="8.09334941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18811253" y3="-2.30756303" z3="9.81282128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28351575" y3="-1.47629406" z3="8.45368281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65880399" y3="-0.74368602" z3="9.19682278">
                           <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="a24" x3="1.26089289" y3="-2.65308328" z3="8.36784708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.24579845" y3="-2.28203116" z3="8.01853682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.90405294" y3="-3.35738999" z3="7.58977433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4567065" y3="-3.41378664" z3="9.67943354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77458456" y3="-2.73077545" z3="10.48865994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52327472" y3="-3.90234365" z3="10.00669578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.22731032" y3="-4.19951407" z3="9.57901961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59621058" y3="-1.7851813" z3="6.49433576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29117097" y3="-0.03529514" z3="7.38528509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55305474" y3="0.72334039" z3="7.10002368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.36142794" y3="0.52472716" z3="5.81029259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.55018379" y3="1.0221217" z3="5.25473775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.32282071" y3="0.75569055" z3="5.31156696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.18866613" y3="-0.56730368" z3="5.75595201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35590876" y3="0.99784791" z3="7.26429219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49324147" y3="2.09090324" z3="7.29504733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.2224279" y3="0.54979029" z3="7.7916477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08148653" y3="0.62519659" z3="8.01573724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.86857295" y3="-0.44323941" z3="7.83099489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.24700525" y3="0.73212343" z3="9.10658755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87008142" y3="1.50353877" z3="7.64421635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89949908" y3="2.26775174" z3="6.66880611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25690583" y3="1.78984508" z3="8.53838665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3964,.2998,1.8672;-1.7376,-.5692,1.6811;-1.8372,1.0104,2.4999;-2.588,.7928,.8964;-3.696,-.1376,2.542;-4.2752,-.7622,1.8343;-4.317,.7552,2.7465;-3.4993,-.9103,3.848;-2.9391,-1.8443,3.6479;-4.4789,-1.2364,4.2319;-2.7987,-.1178,4.9451;-3.2347,.9001,5.044;-1.7311,.0392,4.702;-2.8987,-.7611,6.3329;-2.1376,-.6745,8.7406;-3.1221,-1.0521,9.0795;-1.822,.091,9.483;-1.1545,-1.8574,8.8001;-1.5136,-2.6279,8.0933;-1.1881,-2.3076,9.8128;.2835,-1.4763,8.4537;.6588,-.7437,9.1968;.2755,-.9526,7.4811;1.2609,-2.6531,8.3678;2.2458,-2.282,8.0185;.9041,-3.3574,7.5898;1.4567,-3.4138,9.6794;1.7746,-2.7308,10.4887;.5233,-3.9023,10.0067;2.2273,-4.1995,9.579;-3.5962,-1.7852,6.4943;-2.2912,-.0353,7.3853;-1.5531,.7233,7.1;-6.3614,.5247,5.8103;-5.5502,1.0221,5.2547;-7.3228,.7557,5.3116;-6.1887,-.5673,5.756;-6.3559,.9978,7.2643;-6.4932,2.0909,7.295;-7.2224,.5498,7.7916;-5.0815,.6252,8.0157;-4.8686,-.4432,7.831;-5.247,.7321,9.1066;-3.8701,1.5035,7.6442;-3.8995,2.2678,6.6688;-3.2569,1.7898,8.5384;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722503413540</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">0.007206492944 0.001120108511 0.037431508291 0.008513063946</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="132">-0.034037931 -0.003923059 0.000177182 0.000302771 0.000696912 0.001429480 0.001597097 0.002139953 0.002420173 0.002730115 0.003095723 0.004084117 0.006008678 0.006657355 0.006847572 0.008436691 0.009789031 0.010395716 0.011300316 0.012634816 0.014562456 0.016350281 0.018051664 0.019820984 0.021716457 0.024255476 0.025709345 0.027926162 0.032458007 0.033659818 0.033965633 0.036158212 0.037138208 0.039932086 0.046223379 0.046488711 0.047828362 0.049155487 0.050668994 0.051587455 0.052621002 0.054134062 0.056540701 0.057950718 0.058279595 0.058650844 0.060783841 0.066300048 0.070053144 0.072773355 0.075344556 0.076651287 0.077430352 0.078785981 0.081710370 0.082235692 0.088470020 0.091674916 0.098789286 0.099400131 0.100392942 0.103886104 0.109985832 0.111723079 0.112353997 0.113679645 0.124333534 0.128529297 0.131974134 0.133672742 0.137744022 0.140820157 0.146356342 0.152098231 0.159486188 0.161794124 0.170855035 0.172721842 0.175156604 0.184838598 0.195708484 0.199632734 0.204463627 0.216091242 0.218772766 0.231560338 0.241667962 0.252325987 0.257991871 0.281671059 0.302682488 0.321758734 0.360288489 0.416273986 0.426649370 0.464770428 0.515851710 0.558023256 0.591358677 0.612158588 0.635096188 0.675796363 0.680982538 0.746858616 0.755129746 0.760955197 0.768223386 0.775158287 0.776134436 0.784267735 0.787634858 0.803781710 0.806061276 0.819808964 0.824355452 0.847058399 0.847982466 0.851436905 0.857095896 0.869120702 0.895244225 0.900911450 0.905544861 0.912657266 0.915063473 0.918584532 0.934141478 0.974232836 0.979804011 1.028114301 1.380559860 1.531102806</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">99</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40346912" y3="0.30821769" z3="1.86878234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74667358" y3="-0.56083773" z3="1.67635854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.84102066" y3="1.0153502" z3="2.50250047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.59833069" y3="0.80590448" z3="0.90079129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70095806" y3="-0.13106341" z3="2.546776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.2830794" y3="-0.75303585" z3="1.83904814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.32113159" y3="0.76128069" z3="2.75642122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4999185" y3="-0.90835894" z3="3.84981315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.94010686" y3="-1.84165626" z3="3.64472523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.47852246" y3="-1.23585184" z3="4.23545308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79600983" y3="-0.11851822" z3="4.94692235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.22894991" y3="0.90046353" z3="5.04566625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72834505" y3="0.03518703" z3="4.70249698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89656749" y3="-0.76040221" z3="6.33561026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13721914" y3="-0.67049874" z3="8.74332514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.11905712" y3="-1.04800212" z3="9.07989572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82454512" y3="0.09282507" z3="9.48391772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15702682" y3="-1.85490919" z3="8.80343454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.52160959" y3="-2.62550674" z3="8.09816712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18901329" y3="-2.3039102" z3="9.81666875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28186155" y3="-1.47988516" z3="8.45005373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66626688" y3="-0.74549253" z3="9.19085439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27236906" y3="-0.95787578" z3="7.47652395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25584853" y3="-2.65940947" z3="8.36395792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.23675424" y3="-2.28739302" z3="8.01627993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.90179372" y3="-3.36238505" z3="7.58849304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4538732" y3="-3.41664508" z3="9.67727032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77863099" y3="-2.73039973" z3="10.48302858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.5191238" y3="-3.90102076" z3="10.01158804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.22230233" y3="-4.20477751" z3="9.5761206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59459572" y3="-1.78417257" z3="6.49808878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2899312" y3="-0.03381852" z3="7.38686971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55375848" y3="0.72652227" z3="7.10077061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.34758203" y3="0.50365316" z3="5.80348014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.53482221" y3="1.00023558" z3="5.25186855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.30864373" y3="0.7218545" z3="5.29640608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.1687869" y3="-0.58367702" z3="5.7605752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35521001" y3="0.99366167" z3="7.24792928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49707857" y3="2.09458862" z3="7.25761582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22294467" y3="0.55296569" z3="7.77777196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07956729" y3="0.63338424" z3="8.02868026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.85904481" y3="-0.443009" z3="7.86441863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25750336" y3="0.75838816" z3="9.11656077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86822162" y3="1.50716935" z3="7.64808986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90099066" y3="2.2671837" z3="6.66927867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25255757" y3="1.79413324" z3="8.53853911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4035,.3082,1.8688;-1.7467,-.5608,1.6764;-1.841,1.0154,2.5025;-2.5983,.8059,.9008;-3.701,-.1311,2.5468;-4.2831,-.753,1.839;-4.3211,.7613,2.7564;-3.4999,-.9084,3.8498;-2.9401,-1.8417,3.6447;-4.4785,-1.2359,4.2355;-2.796,-.1185,4.9469;-3.2289,.9005,5.0457;-1.7283,.0352,4.7025;-2.8966,-.7604,6.3356;-2.1372,-.6705,8.7433;-3.1191,-1.048,9.0799;-1.8245,.0928,9.4839;-1.157,-1.8549,8.8034;-1.5216,-2.6255,8.0982;-1.189,-2.3039,9.8167;.2819,-1.4799,8.4501;.6663,-.7455,9.1909;.2724,-.9579,7.4765;1.2558,-2.6594,8.364;2.2368,-2.2874,8.0163;.9018,-3.3624,7.5885;1.4539,-3.4166,9.6773;1.7786,-2.7304,10.483;.5191,-3.901,10.0116;2.2223,-4.2048,9.5761;-3.5946,-1.7842,6.4981;-2.2899,-.0338,7.3869;-1.5538,.7265,7.1008;-6.3476,.5037,5.8035;-5.5348,1.0002,5.2519;-7.3086,.7219,5.2964;-6.1688,-.5837,5.7606;-6.3552,.9937,7.2479;-6.4971,2.0946,7.2576;-7.2229,.553,7.7778;-5.0796,.6334,8.0287;-4.859,-.443,7.8644;-5.2575,.7584,9.1166;-3.8682,1.5072,7.6481;-3.901,2.2672,6.6693;-3.2526,1.7941,8.5385;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722519119142</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">0.006246238105 0.001263256403 0.033664130397 0.008512321631</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="132">-0.034033802 -0.003716291 0.000177228 0.000302929 0.000707913 0.001434063 0.001598380 0.002141159 0.002421068 0.002731095 0.003094636 0.004111514 0.006016420 0.006672644 0.006848768 0.008450078 0.009915257 0.010405575 0.011449335 0.012628720 0.014644672 0.016563155 0.018063589 0.019821304 0.021997723 0.024263842 0.025935522 0.027942135 0.032458044 0.033669855 0.034012558 0.036166850 0.037299150 0.040447792 0.046245027 0.046498444 0.047869620 0.049168472 0.050672682 0.051671925 0.052654500 0.054184272 0.056553746 0.057979971 0.058278133 0.059298367 0.063652601 0.066444304 0.070070182 0.072775251 0.075389986 0.076659387 0.077489203 0.078810902 0.081712787 0.082545762 0.088478029 0.091760514 0.098803992 0.099466723 0.101125117 0.105853632 0.109982166 0.111781763 0.112355163 0.113682569 0.124389433 0.128565584 0.132073829 0.134027035 0.137747392 0.140959638 0.146570935 0.152222058 0.159749477 0.161902044 0.170857029 0.172784063 0.175210745 0.185030106 0.195887150 0.199649661 0.204449180 0.216095489 0.218782334 0.231694383 0.241964169 0.252891216 0.258061807 0.281893930 0.302785918 0.321758441 0.360302293 0.416391205 0.426644868 0.464778913 0.516021475 0.559172477 0.592397769 0.612926284 0.635103584 0.675823227 0.681127838 0.747051180 0.755427444 0.761021892 0.768256853 0.775266221 0.776326091 0.784380597 0.787639072 0.803795165 0.806166318 0.819809061 0.824998908 0.847384975 0.848033767 0.851447627 0.857146839 0.869125090 0.895248683 0.900940551 0.907677133 0.913114937 0.915079110 0.918665930 0.935084835 0.974823088 0.979953320 1.031192230 1.380558998 1.531138003</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">100</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41151231" y3="0.31730653" z3="1.87084871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75543224" y3="-0.55042505" z3="1.67058594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.84609608" y3="1.0212535" z3="2.50568109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.61092976" y3="0.82028409" z3="0.90655804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7055797" y3="-0.12547568" z3="2.55266081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.2907642" y3="-0.74475778" z3="1.8452306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.32508149" y3="0.76557362" z3="2.76863837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49850915" y3="-0.90717941" z3="3.85194482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.93787798" y3="-1.83851575" z3="3.64166665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.47479227" y3="-1.23806114" z3="4.23965424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79280337" y3="-0.11933633" z3="4.94919262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.22076866" y3="0.90223909" z3="5.04616541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72396334" y3="0.02928288" z3="4.70530691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89715524" y3="-0.75934256" z3="6.33879605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13572806" y3="-0.6672348" z3="8.74553627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12100022" y3="-1.03859485" z3="9.08779643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.8149825" y3="0.09797966" z3="9.4849473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15885253" y3="-1.85509433" z3="8.8044215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.52745002" y3="-2.62551876" z3="8.10202598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18924407" y3="-2.30119396" z3="9.81916974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27857783" y3="-1.48182924" z3="8.44718658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65991027" y3="-0.7476088" z3="9.18399471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26649293" y3="-0.96300702" z3="7.47189458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25061032" y3="-2.66131456" z3="8.36223201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.2338548" y3="-2.29432714" z3="8.00766734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.88899079" y3="-3.3668063" z3="7.58889553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.44977002" y3="-3.41713554" z3="9.67573678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77449723" y3="-2.73174612" z3="10.4795925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.51574444" y3="-3.89965506" z3="10.00943705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21602954" y3="-4.20799095" z3="9.57499834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5934684" y3="-1.78382108" z3="6.50183324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28908363" y3="-0.03172383" z3="7.38906873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55313133" y3="0.72864314" z3="7.10229415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.33278117" y3="0.4783487" z3="5.79958429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51759719" y3="0.96657144" z3="5.24142961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.28639284" y3="0.69202155" z3="5.28462123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.15077624" y3="-0.61330539" z3="5.77829879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35001094" y3="0.99265091" z3="7.24249522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49113479" y3="2.08577277" z3="7.24200009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22096224" y3="0.55384944" z3="7.76483623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08330397" y3="0.64505328" z3="8.02655869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.86109848" y3="-0.4245133" z3="7.87267709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26647506" y3="0.78042532" z3="9.10913259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86842257" y3="1.51524044" z3="7.65089187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.8973067" y3="2.27546207" z3="6.67259519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24797822" y3="1.79801247" z3="8.54110833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4115,.3173,1.8708;-1.7554,-.5504,1.6706;-1.8461,1.0213,2.5057;-2.6109,.8203,.9066;-3.7056,-.1255,2.5527;-4.2908,-.7448,1.8452;-4.3251,.7656,2.7686;-3.4985,-.9072,3.8519;-2.9379,-1.8385,3.6417;-4.4748,-1.2381,4.2397;-2.7928,-.1193,4.9492;-3.2208,.9022,5.0462;-1.724,.0293,4.7053;-2.8972,-.7593,6.3388;-2.1357,-.6672,8.7455;-3.121,-1.0386,9.0878;-1.815,.098,9.4849;-1.1589,-1.8551,8.8044;-1.5275,-2.6255,8.102;-1.1892,-2.3012,9.8192;.2786,-1.4818,8.4472;.6599,-.7476,9.184;.2665,-.963,7.4719;1.2506,-2.6613,8.3622;2.2339,-2.2943,8.0077;.889,-3.3668,7.5889;1.4498,-3.4171,9.6757;1.7745,-2.7317,10.4796;.5157,-3.8997,10.0094;2.216,-4.208,9.575;-3.5935,-1.7838,6.5018;-2.2891,-.0317,7.3891;-1.5531,.7286,7.1023;-6.3328,.4783,5.7996;-5.5176,.9666,5.2414;-7.2864,.692,5.2846;-6.1508,-.6133,5.7783;-6.35,.9927,7.2425;-6.4911,2.0858,7.242;-7.221,.5538,7.7648;-5.0833,.6451,8.0266;-4.8611,-.4245,7.8727;-5.2665,.7804,9.1091;-3.8684,1.5152,7.6509;-3.8973,2.2755,6.6726;-3.248,1.798,8.5411;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722556282607</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">0.004868046238 0.001172384756 0.037482075589 0.008513152933</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="132">-0.034031840 -0.003525339 0.000179711 0.000305642 0.000721310 0.001448991 0.001629162 0.002141095 0.002421076 0.002746105 0.003086416 0.004163822 0.006015557 0.006713583 0.006875385 0.008445125 0.009981824 0.010500448 0.011614777 0.012667896 0.014702268 0.016667237 0.018072019 0.019847834 0.021979545 0.024304436 0.025926532 0.027970676 0.032465614 0.033686036 0.034053319 0.036165421 0.037287425 0.040510036 0.046243595 0.046501334 0.048013671 0.049167570 0.050685683 0.051696077 0.052661954 0.054178823 0.056559864 0.057989962 0.058276848 0.059327744 0.065237482 0.066805194 0.070080577 0.072797464 0.075563711 0.076690139 0.077607473 0.078896788 0.081715942 0.082672448 0.088478311 0.091851743 0.098810341 0.099508724 0.101591320 0.107842448 0.110036895 0.112352168 0.112421168 0.113691020 0.124390254 0.128585024 0.132114687 0.134214362 0.137759090 0.141031985 0.146759755 0.152404709 0.160231058 0.162178691 0.170890356 0.172819775 0.175255013 0.185049490 0.196042682 0.199734275 0.204519837 0.216103316 0.218779132 0.231864444 0.242407279 0.255023029 0.258361264 0.281830393 0.302955839 0.321758350 0.360326618 0.416521371 0.426658863 0.464836732 0.516019399 0.559389417 0.592723524 0.613437376 0.635103480 0.675865866 0.681161978 0.747076273 0.755594982 0.761056927 0.768445792 0.775329106 0.776599931 0.784514803 0.787645589 0.803803105 0.806192102 0.819821617 0.825988602 0.847872161 0.849515761 0.851470822 0.857173256 0.869184006 0.895250059 0.900950790 0.909213635 0.913785301 0.915213334 0.918820455 0.936041818 0.975579070 0.980277659 1.032071998 1.380612350 1.531200889</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">101</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41915782" y3="0.32841398" z3="1.87224303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76422184" y3="-0.53766836" z3="1.66139308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.85045412" y3="1.02716926" z3="2.50954621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62427111" y3="0.8386129" z3="0.91300943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70894091" y3="-0.12006503" z3="2.55786291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.29609739" y3="-0.73711507" z3="1.85010155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.32908754" y3="0.76868926" z3="2.78128198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49397955" y3="-0.90679948" z3="3.85260615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.9301239" y3="-1.83482293" z3="3.63658758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.46740955" y3="-1.24322364" z3="4.24223329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78813928" y3="-0.11977154" z3="4.95035462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.21417378" y3="0.9022572" z3="5.04458168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71903192" y3="0.02608869" z3="4.70829938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89482148" y3="-0.75746607" z3="6.3411035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13558488" y3="-0.66106319" z3="8.74822275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12032682" y3="-1.02916691" z3="9.09311611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81134596" y3="0.10428419" z3="9.4848695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16296026" y3="-1.85161425" z3="8.80746048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.53421355" y3="-2.62129967" z3="8.10645983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19158329" y3="-2.29740787" z3="9.82204171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2746065" y3="-1.48351497" z3="8.44521425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66528311" y3="-0.74762508" z3="9.18020242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26070371" y3="-0.96602795" z3="7.46946992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24210889" y3="-2.66878208" z3="8.35780487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.22543005" y3="-2.30674236" z3="7.99770615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.87386718" y3="-3.37567266" z3="7.58884621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.44429637" y3="-3.41951654" z3="9.67416089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77638396" y3="-2.73068317" z3="10.47464477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.50925554" y3="-3.89762067" z3="10.01554917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20827563" y3="-4.211371" z3="9.573212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59367703" y3="-1.78090906" z3="6.50537635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28687985" y3="-0.02971246" z3="7.38945677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55241643" y3="0.7318649" z3="7.10255727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.31847463" y3="0.45648852" z3="5.80108832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50360201" y3="0.94334784" z3="5.24345699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27610744" y3="0.65453948" z3="5.27523862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.13192154" y3="-0.62848144" z3="5.78874023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34377086" y3="0.98322513" z3="7.23018946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48398189" y3="2.08535183" z3="7.20762816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22031723" y3="0.5584925" z3="7.76494668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08195286" y3="0.64881589" z3="8.0287071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.85506642" y3="-0.43109895" z3="7.89717686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27116255" y3="0.80317017" z3="9.11074807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87044463" y3="1.52184512" z3="7.64736194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89855281" y3="2.27992723" z3="6.66862959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2499266" y3="1.80311452" z3="8.53640039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4192,.3284,1.8722;-1.7642,-.5377,1.6614;-1.8505,1.0272,2.5095;-2.6243,.8386,.913;-3.7089,-.1201,2.5579;-4.2961,-.7371,1.8501;-4.3291,.7687,2.7813;-3.494,-.9068,3.8526;-2.9301,-1.8348,3.6366;-4.4674,-1.2432,4.2422;-2.7881,-.1198,4.9504;-3.2142,.9023,5.0446;-1.719,.0261,4.7083;-2.8948,-.7575,6.3411;-2.1356,-.6611,8.7482;-3.1203,-1.0292,9.0931;-1.8113,.1043,9.4849;-1.163,-1.8516,8.8075;-1.5342,-2.6213,8.1065;-1.1916,-2.2974,9.822;.2746,-1.4835,8.4452;.6653,-.7476,9.1802;.2607,-.966,7.4695;1.2421,-2.6688,8.3578;2.2254,-2.3067,7.9977;.8739,-3.3757,7.5888;1.4443,-3.4195,9.6742;1.7764,-2.7307,10.4746;.5093,-3.8976,10.0155;2.2083,-4.2114,9.5732;-3.5937,-1.7809,6.5054;-2.2869,-.0297,7.3895;-1.5524,.7319,7.1026;-6.3185,.4565,5.8011;-5.5036,.9433,5.2435;-7.2761,.6545,5.2752;-6.1319,-.6285,5.7887;-6.3438,.9832,7.2302;-6.484,2.0854,7.2076;-7.2203,.5585,7.7649;-5.082,.6488,8.0287;-4.8551,-.4311,7.8972;-5.2712,.8032,9.1107;-3.8704,1.5218,7.6474;-3.8986,2.2799,6.6686;-3.2499,1.8031,8.5364;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722548022004</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">0.006733538887 0.001540134717 0.027991938994 0.008512216061</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="132">-0.034124611 -0.005110432 0.000182391 0.000306634 0.000721139 0.001446789 0.001622068 0.002159350 0.002421371 0.002763772 0.003153046 0.004172939 0.006036759 0.006707845 0.006908103 0.008487809 0.009982843 0.010583500 0.011666780 0.012722647 0.014729152 0.016690017 0.018102916 0.019952354 0.022341108 0.024490166 0.026069630 0.027970692 0.032512532 0.033707115 0.034065402 0.036173523 0.037396595 0.040524242 0.046290755 0.046609523 0.048251415 0.049197736 0.050754442 0.051699129 0.052662858 0.054290660 0.056571446 0.058010295 0.058288959 0.059327333 0.065662900 0.067449596 0.070097793 0.072836511 0.075743276 0.076741800 0.077684476 0.078993458 0.081717495 0.082647666 0.088510065 0.091863397 0.098811885 0.099574203 0.101816403 0.108818768 0.110128363 0.112351567 0.113297234 0.113769069 0.124401535 0.128582539 0.132116861 0.134258875 0.137792315 0.141028424 0.146814040 0.152584588 0.160747125 0.162729422 0.170980169 0.172992927 0.175248600 0.185100190 0.196029036 0.199765940 0.204496769 0.216098349 0.218875627 0.232194100 0.242710502 0.257357185 0.261380306 0.281843331 0.303116834 0.321769705 0.360363479 0.416685764 0.427052386 0.464877197 0.516165928 0.559607434 0.592720659 0.613457244 0.635129264 0.675967373 0.681397492 0.747102740 0.755597870 0.761061841 0.769751400 0.775345805 0.776651088 0.784512477 0.787649659 0.803804199 0.806306885 0.819823286 0.826510776 0.847904328 0.851469390 0.852375025 0.857259029 0.869393538 0.895255100 0.900956015 0.910636099 0.914765442 0.915767532 0.919245279 0.937171396 0.976376137 0.981161554 1.032472810 1.380670362 1.531215885</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">102</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.42671685" y3="0.33918924" z3="1.87312416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76980841" y3="-0.52317503" z3="1.65258144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.85718553" y3="1.03544312" z3="2.51259964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.63835159" y3="0.85619218" z3="0.91881227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71180334" y3="-0.11828739" z3="2.56233549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.29956562" y3="-0.73444607" z3="1.85459495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.33473064" y3="0.76687721" z3="2.79253681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48780826" y3="-0.90951714" z3="3.85319922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.91936625" y3="-1.83350953" z3="3.63068169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.45786566" y3="-1.25323473" z3="4.24544253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78247526" y3="-0.1221826" z3="4.9513139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.20613064" y3="0.90133121" z3="5.04331807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71244524" y3="0.02094085" z3="4.7106579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89347647" y3="-0.75566178" z3="6.34371641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13631786" y3="-0.65288817" z3="8.7515606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.1201885" y3="-1.01884603" z3="9.09718074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81153006" y3="0.11106644" z3="9.48690052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16787953" y3="-1.84728076" z3="8.80929438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.54919903" y3="-2.61802909" z3="8.11140476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19503395" y3="-2.29009517" z3="9.82561148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27081385" y3="-1.48691363" z3="8.4387636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66643385" y3="-0.7506631" z3="9.16986162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25493601" y3="-0.97181425" z3="7.46164013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23402012" y3="-2.67391497" z3="8.35278945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.21413844" y3="-2.31227259" z3="7.99307131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.86706839" y3="-3.37983551" z3="7.58620867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.43751775" y3="-3.42151099" z3="9.67054766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77201231" y3="-2.73097386" z3="10.46687862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.50249952" y3="-3.89590724" z3="10.01595361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19883517" y3="-4.21674729" z3="9.57065739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58841998" y3="-1.78055989" z3="6.50931575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29019586" y3="-0.02168094" z3="7.39281316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55293851" y3="0.73672288" z3="7.10319499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.30539313" y3="0.43639761" z3="5.79611125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48899935" y3="0.91902441" z3="5.23671513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25636939" y3="0.62654754" z3="5.26967074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.11007277" y3="-0.65477111" z3="5.80570986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34102923" y3="0.98600075" z3="7.22424663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48337409" y3="2.07544678" z3="7.19743644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21554423" y3="0.55857421" z3="7.74715637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08014829" y3="0.65800362" z3="8.03799055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.85464007" y3="-0.4115692" z3="7.9152913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28172586" y3="0.82189295" z3="9.11536633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86362018" y3="1.52111907" z3="7.64994973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89733736" y3="2.27562675" z3="6.66637309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24455723" y3="1.81034741" z3="8.53730791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4267,.3392,1.8731;-1.7698,-.5232,1.6526;-1.8572,1.0354,2.5126;-2.6384,.8562,.9188;-3.7118,-.1183,2.5623;-4.2996,-.7344,1.8546;-4.3347,.7669,2.7925;-3.4878,-.9095,3.8532;-2.9194,-1.8335,3.6307;-4.4579,-1.2532,4.2454;-2.7825,-.1222,4.9513;-3.2061,.9013,5.0433;-1.7124,.0209,4.7107;-2.8935,-.7557,6.3437;-2.1363,-.6529,8.7516;-3.1202,-1.0188,9.0972;-1.8115,.1111,9.4869;-1.1679,-1.8473,8.8093;-1.5492,-2.618,8.1114;-1.195,-2.2901,9.8256;.2708,-1.4869,8.4388;.6664,-.7507,9.1699;.2549,-.9718,7.4616;1.234,-2.6739,8.3528;2.2141,-2.3123,7.9931;.8671,-3.3798,7.5862;1.4375,-3.4215,9.6705;1.772,-2.731,10.4669;.5025,-3.8959,10.016;2.1988,-4.2167,9.5707;-3.5884,-1.7806,6.5093;-2.2902,-.0217,7.3928;-1.5529,.7367,7.1032;-6.3054,.4364,5.7961;-5.489,.919,5.2367;-7.2564,.6265,5.2697;-6.1101,-.6548,5.8057;-6.341,.986,7.2242;-6.4834,2.0754,7.1974;-7.2155,.5586,7.7472;-5.0801,.658,8.038;-4.8546,-.4116,7.9153;-5.2817,.8219,9.1154;-3.8636,1.5211,7.6499;-3.8973,2.2756,6.6664;-3.2446,1.8103,8.5373;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722514646533</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">0.008684711225 0.001939487839 0.030807555059 0.008512007833</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="132">-0.034448733 -0.007375318 0.000182330 0.000307326 0.000736528 0.001470432 0.001636340 0.002184387 0.002423392 0.002803549 0.003135313 0.004179577 0.006077593 0.006726019 0.006907629 0.008499100 0.009981762 0.010632570 0.011667125 0.012718647 0.014728687 0.016702560 0.018177658 0.019965187 0.022679222 0.024492689 0.026548063 0.027995850 0.032547316 0.033713787 0.034068685 0.036178660 0.037622410 0.040829252 0.046323076 0.046929756 0.048432090 0.049294589 0.050925404 0.051701326 0.052662400 0.054655485 0.056629821 0.058022345 0.058314718 0.059404355 0.065670821 0.068077590 0.070093282 0.072851096 0.075963213 0.076827044 0.077691585 0.079039283 0.081719663 0.082748066 0.088533492 0.091864643 0.098812307 0.099713872 0.101918919 0.109028859 0.110179544 0.112352157 0.113584282 0.114413596 0.124403646 0.128584405 0.132154254 0.134387590 0.137818426 0.141041961 0.146812513 0.152722173 0.161103211 0.163470220 0.171083114 0.173851780 0.175264634 0.185267420 0.196389718 0.199893881 0.205077163 0.216200435 0.218983224 0.232821653 0.243427684 0.257615308 0.267812518 0.283109239 0.303217241 0.321770201 0.360438478 0.416699284 0.427560498 0.464894357 0.516637976 0.561721517 0.593291849 0.613610313 0.635205693 0.676004417 0.681613311 0.747235532 0.755707985 0.761092677 0.772237499 0.775345319 0.776649774 0.784548303 0.787656727 0.803804041 0.806811960 0.819824394 0.826508634 0.847920968 0.851469266 0.854686224 0.857303307 0.869751000 0.895399509 0.900985064 0.911568335 0.914979705 0.918252004 0.921580052 0.939291893 0.976805196 0.982748118 1.032816020 1.380739597 1.531222199</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">103</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43393103" y3="0.35195922" z3="1.87447146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77476934" y3="-0.50544073" z3="1.64336827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.86415394" y3="1.04523509" z3="2.51653341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65265896" y3="0.87555735" z3="0.92545151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71292159" y3="-0.11710846" z3="2.56660281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.29936865" y3="-0.73398952" z3="1.8583971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34076909" y3="0.76256219" z3="2.80323426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47875111" y3="-0.91222505" z3="3.85302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.90260028" y3="-1.82999599" z3="3.62504265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.44439868" y3="-1.266547" z3="4.24610675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77771246" y3="-0.12320436" z3="4.95274107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.20061124" y3="0.90089354" z3="5.04203732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70665783" y3="0.01883096" z3="4.71613531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89393763" y3="-0.75380303" z3="6.34594315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13656398" y3="-0.64807625" z3="8.75362084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12305449" y3="-1.00722606" z3="9.10817406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80105812" y3="0.1186312" z3="9.48640307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.171269" y3="-1.84477285" z3="8.81067182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.55181418" y3="-2.61555811" z3="8.11761713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19580486" y3="-2.28362585" z3="9.82879028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26563127" y3="-1.48737741" z3="8.43644756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6615164" y3="-0.75092441" z3="9.16346477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24877708" y3="-0.97635618" z3="7.45705644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22567867" y3="-2.67744931" z3="8.35050703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.21030829" y3="-2.32426794" z3="7.98115033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.84738524" y3="-3.38642351" z3="7.58676942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.43118362" y3="-3.42416654" z3="9.66817789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77066851" y3="-2.73467082" z3="10.46342684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.49607143" y3="-3.89507269" z3="10.01476747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.18935928" y3="-4.22274169" z3="9.56679158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58996309" y3="-1.77769843" z3="6.51187119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29317844" y3="-0.01813256" z3="7.39450572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55437076" y3="0.73837497" z3="7.10461445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29362551" y3="0.41352055" z3="5.80182552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.47750417" y3="0.89208186" z3="5.23695944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24553162" y3="0.59573998" z3="5.26136737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.09681125" y3="-0.66924397" z3="5.81848107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3364335" y3="0.97666409" z3="7.22120855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48189663" y3="2.07898185" z3="7.17166881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21608346" y3="0.55781889" z3="7.74959043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08288102" y3="0.66921266" z3="8.03506477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84902" y3="-0.41767053" z3="7.93501768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28097471" y3="0.84723326" z3="9.10915594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86446954" y3="1.52989991" z3="7.64644687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89331727" y3="2.28287328" z3="6.66321673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24168121" y3="1.81815465" z3="8.53397211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4339,.352,1.8745;-1.7748,-.5054,1.6434;-1.8642,1.0452,2.5165;-2.6527,.8756,.9255;-3.7129,-.1171,2.5666;-4.2994,-.734,1.8584;-4.3408,.7626,2.8032;-3.4788,-.9122,3.853;-2.9026,-1.83,3.625;-4.4444,-1.2665,4.2461;-2.7777,-.1232,4.9527;-3.2006,.9009,5.042;-1.7067,.0188,4.7161;-2.8939,-.7538,6.3459;-2.1366,-.6481,8.7536;-3.1231,-1.0072,9.1082;-1.8011,.1186,9.4864;-1.1713,-1.8448,8.8107;-1.5518,-2.6156,8.1176;-1.1958,-2.2836,9.8288;.2656,-1.4874,8.4364;.6615,-.7509,9.1635;.2488,-.9764,7.4571;1.2257,-2.6774,8.3505;2.2103,-2.3243,7.9812;.8474,-3.3864,7.5868;1.4312,-3.4242,9.6682;1.7707,-2.7347,10.4634;.4961,-3.8951,10.0148;2.1894,-4.2227,9.5668;-3.59,-1.7777,6.5119;-2.2932,-.0181,7.3945;-1.5544,.7384,7.1046;-6.2936,.4135,5.8018;-5.4775,.8921,5.237;-7.2455,.5957,5.2614;-6.0968,-.6692,5.8185;-6.3364,.9767,7.2212;-6.4819,2.079,7.1717;-7.2161,.5578,7.7496;-5.0829,.6692,8.0351;-4.849,-.4177,7.935;-5.281,.8472,9.1092;-3.8645,1.5299,7.6464;-3.8933,2.2829,6.6632;-3.2417,1.8182,8.534;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722490860984</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">0.012522076933 0.002289403195 0.034263503291 0.008512773919</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="132">-0.034506482 -0.008536258 0.000186078 0.000311651 0.000735249 0.001467913 0.001630309 0.002186516 0.002422929 0.002806830 0.003120276 0.004178913 0.006092055 0.006763665 0.007007109 0.008499791 0.009980719 0.010657201 0.011733905 0.012721862 0.014729496 0.016734794 0.018237644 0.019969816 0.022689850 0.024538552 0.026602430 0.028038332 0.032558320 0.033713964 0.034104349 0.036179228 0.037756780 0.040969173 0.046328164 0.047215658 0.048446957 0.049323974 0.051018045 0.051706424 0.052662336 0.055002308 0.056699217 0.058022048 0.058358067 0.059497239 0.065668831 0.068453137 0.070093306 0.072849765 0.076005801 0.076853187 0.077701968 0.079037025 0.081719996 0.082918272 0.088567086 0.091882461 0.098812553 0.099916113 0.101906775 0.109033478 0.110195148 0.112351789 0.113588195 0.114798929 0.124419048 0.128588708 0.132308713 0.135550144 0.137898962 0.141043887 0.146812037 0.152824833 0.161322037 0.163662246 0.171100029 0.174536860 0.175266809 0.185358282 0.196887309 0.200919692 0.208542688 0.216618090 0.219579282 0.233786108 0.244056308 0.257748562 0.271519175 0.285749551 0.303219919 0.321772348 0.360460319 0.416697034 0.427977705 0.464897009 0.517058188 0.566137600 0.594453552 0.614145084 0.635260946 0.676223848 0.681670047 0.747477540 0.756041409 0.761145814 0.774738072 0.775354634 0.776760573 0.784763776 0.787716801 0.803806838 0.807697019 0.819826260 0.827461354 0.847924005 0.851489039 0.854964376 0.857398295 0.869932249 0.895575987 0.901029118 0.911919595 0.915030638 0.918774801 0.928047207 0.945409429 0.977259299 0.985257747 1.033300761 1.380797796 1.531251462</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">104</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.44224284" y3="0.36522888" z3="1.87656572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77876004" y3="-0.48637506" z3="1.63495022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.87362382" y3="1.05704036" z3="2.52167763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66915001" y3="0.89526275" z3="0.93300732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7149861" y3="-0.11705927" z3="2.57117824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.29917445" y3="-0.73557991" z3="1.86242146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34890178" y3="0.75672296" z3="2.81423711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46943887" y3="-0.91540028" z3="3.85347354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88512826" y3="-1.82672529" z3="3.61955484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43070614" y3="-1.2806239" z3="4.24814292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77272058" y3="-0.1242104" z3="4.95458946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.19691359" y3="0.89947515" z3="5.04095338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70107457" y3="0.01886082" z3="4.72212947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8925277" y3="-0.75217592" z3="6.34876054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13631386" y3="-0.63915627" z3="8.7579474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.119646" y3="-0.99666462" z3="9.11403642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80006516" y3="0.1264139" z3="9.486703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17522742" y3="-1.83913542" z3="8.81546796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56356197" y3="-2.61197647" z3="8.12541081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19670181" y3="-2.27585865" z3="9.83408434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26161057" y3="-1.4898131" z3="8.4325475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66869364" y3="-0.75069426" z3="9.15624866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24151254" y3="-0.98113558" z3="7.45225258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21553459" y3="-2.68554913" z3="8.34475875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.19667624" y3="-2.33488994" z3="7.97430655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.83431175" y3="-3.39310196" z3="7.58514847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.42334495" y3="-3.42868294" z3="9.66458718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76996458" y3="-2.7375923" z3="10.45660202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.48681488" y3="-3.89450657" z3="10.01888801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1783758" y3="-4.22862803" z3="9.5622377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58841891" y3="-1.77581086" z3="6.51563092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29338072" y3="-0.01233779" z3="7.39711205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55308764" y3="0.74153833" z3="7.10439052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28360036" y3="0.3979054" z3="5.79859818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46958886" y3="0.87695411" z3="5.23471542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.23645413" y3="0.56147648" z3="5.26171066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07811393" y3="-0.69010081" z3="5.83265086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33078657" y3="0.9743248" z3="7.20720412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.474921" y3="2.06432687" z3="7.15322882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21095794" y3="0.5603888" z3="7.74331428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07497434" y3="0.66982899" z3="8.03988851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84896161" y3="-0.39823372" z3="7.94437181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28489072" y3="0.86411915" z3="9.11432569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85909715" y3="1.53210858" z3="7.64276442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89393664" y3="2.28237537" z3="6.65541548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24277284" y3="1.82812299" z3="8.5296973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4422,.3652,1.8766;-1.7788,-.4864,1.635;-1.8736,1.057,2.5217;-2.6692,.8953,.933;-3.715,-.1171,2.5712;-4.2992,-.7356,1.8624;-4.3489,.7567,2.8142;-3.4694,-.9154,3.8535;-2.8851,-1.8267,3.6196;-4.4307,-1.2806,4.2481;-2.7727,-.1242,4.9546;-3.1969,.8995,5.041;-1.7011,.0189,4.7221;-2.8925,-.7522,6.3488;-2.1363,-.6392,8.7579;-3.1196,-.9967,9.114;-1.8001,.1264,9.4867;-1.1752,-1.8391,8.8155;-1.5636,-2.612,8.1254;-1.1967,-2.2759,9.8341;.2616,-1.4898,8.4325;.6687,-.7507,9.1562;.2415,-.9811,7.4523;1.2155,-2.6855,8.3448;2.1967,-2.3349,7.9743;.8343,-3.3931,7.5851;1.4233,-3.4287,9.6646;1.77,-2.7376,10.4566;.4868,-3.8945,10.0189;2.1784,-4.2286,9.5622;-3.5884,-1.7758,6.5156;-2.2934,-.0123,7.3971;-1.5531,.7415,7.1044;-6.2836,.3979,5.7986;-5.4696,.877,5.2347;-7.2365,.5615,5.2617;-6.0781,-.6901,5.8327;-6.3308,.9743,7.2072;-6.4749,2.0643,7.1532;-7.211,.5604,7.7433;-5.075,.6698,8.0399;-4.849,-.3982,7.9444;-5.2849,.8641,9.1143;-3.8591,1.5321,7.6428;-3.8939,2.2824,6.6554;-3.2428,1.8281,8.5297;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722493296262</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">0.015369857777 0.002338010679 0.026086405953 0.008512466432</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="132">-0.034516065 -0.009516647 0.000185949 0.000312366 0.000737970 0.001509329 0.001629155 0.002189584 0.002426226 0.002815582 0.003127610 0.004197505 0.006096722 0.006807257 0.006986934 0.008538248 0.010020281 0.010691817 0.011768280 0.012722979 0.014732510 0.016745017 0.018237903 0.019969331 0.022736892 0.024614006 0.026627486 0.028034258 0.032558188 0.033713715 0.034109728 0.036178358 0.037793302 0.041009274 0.046328363 0.047266471 0.048460918 0.049373024 0.051046597 0.051710349 0.052663047 0.055044222 0.056750488 0.058030279 0.058371701 0.059480694 0.065684575 0.068505624 0.070090369 0.072853558 0.076003624 0.076849180 0.077748834 0.079051020 0.081721195 0.082982211 0.088570873 0.091898586 0.098813399 0.100046290 0.101911145 0.109041324 0.110208588 0.112352646 0.113588833 0.114866400 0.124423668 0.128587461 0.132338811 0.137254469 0.138447199 0.141056534 0.146812891 0.152920568 0.161373909 0.163648186 0.171099265 0.174780684 0.175263411 0.185351948 0.196947444 0.201631304 0.213389170 0.217580370 0.222028746 0.236011488 0.246305377 0.257836768 0.272068050 0.290070949 0.303229503 0.321849972 0.360458953 0.416824466 0.427954496 0.464913270 0.517086457 0.571087774 0.595381032 0.614675729 0.635273254 0.677258385 0.683387085 0.747520981 0.756302442 0.761164169 0.775322123 0.775948382 0.777098809 0.784888729 0.787747471 0.803807392 0.807924974 0.819837751 0.831417385 0.847925907 0.851488446 0.855189271 0.857395610 0.869928760 0.895635652 0.901039564 0.912012253 0.915031183 0.918912582 0.931135194 0.957141780 0.977395895 0.986191018 1.033793828 1.380870351 1.531256172</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">105</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.44923038" y3="0.37954928" z3="1.87908828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77954866" y3="-0.46424493" z3="1.62794036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.88406455" y3="1.07061557" z3="2.52751951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68395669" y3="0.91540837" z3="0.94085717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71530711" y3="-0.11894199" z3="2.57474383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.29498368" y3="-0.73998898" z3="1.86460917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.35737024" y3="0.74718067" z3="2.82367207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45840029" y3="-0.92046062" z3="3.85288601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86347504" y3="-1.82379159" z3="3.61330029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41466458" y3="-1.29841617" z3="4.24828201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76857245" y3="-0.12567648" z3="4.95595377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.19593792" y3="0.89692971" z3="5.04118152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69673467" y3="0.02120487" z3="4.72733774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89156637" y3="-0.75017737" z3="6.35098432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13753549" y3="-0.6303872" z3="8.76095061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12164238" y3="-0.98387533" z3="9.12177724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79693919" y3="0.13642627" z3="9.48738883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17969158" y3="-1.83371759" z3="8.81844921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5758798" y3="-2.60826605" z3="8.13389176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19895139" y3="-2.26542046" z3="9.83987518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25867082" y3="-1.49243577" z3="8.42803189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67079098" y3="-0.75462752" z3="9.14751605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23699151" y3="-0.98624295" z3="7.44647642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2072415" y3="-2.69141233" z3="8.34087016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.18908602" y3="-2.34503057" z3="7.96614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.82202228" y3="-3.39922078" z3="7.58311108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.41653606" y3="-3.43268163" z3="9.66124832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76660807" y3="-2.74125703" z3="10.44976517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.48055732" y3="-3.89523227" z3="10.01921931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.16825129" y3="-4.23694098" z3="9.55810358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58424598" y3="-1.77487715" z3="6.519807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29913173" y3="-0.00372479" z3="7.39989648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55355296" y3="0.74475229" z3="7.1045634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27532927" y3="0.37561523" z3="5.80144813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46337685" y3="0.85441191" z3="5.23117643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.22527413" y3="0.53539007" z3="5.25665469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.06309864" y3="-0.70473023" z3="5.84268488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32850218" y3="0.97500555" z3="7.2128285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.47316364" y3="2.07017017" z3="7.14120914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20415794" y3="0.56022397" z3="7.74222221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07961846" y3="0.68475137" z3="8.0397805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8467376" y3="-0.40511325" z3="7.96659151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28433687" y3="0.88331404" z3="9.10510122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85490894" y3="1.5316855" z3="7.63566635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89018574" y3="2.27700463" z3="6.64415631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2406513" y3="1.83770879" z3="8.52293063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4492,.3795,1.8791;-1.7795,-.4642,1.6279;-1.8841,1.0706,2.5275;-2.684,.9154,.9409;-3.7153,-.1189,2.5747;-4.295,-.74,1.8646;-4.3574,.7472,2.8237;-3.4584,-.9205,3.8529;-2.8635,-1.8238,3.6133;-4.4147,-1.2984,4.2483;-2.7686,-.1257,4.956;-3.1959,.8969,5.0412;-1.6967,.0212,4.7273;-2.8916,-.7502,6.351;-2.1375,-.6304,8.761;-3.1216,-.9839,9.1218;-1.7969,.1364,9.4874;-1.1797,-1.8337,8.8184;-1.5759,-2.6083,8.1339;-1.199,-2.2654,9.8399;.2587,-1.4924,8.428;.6708,-.7546,9.1475;.237,-.9862,7.4465;1.2072,-2.6914,8.3409;2.1891,-2.345,7.9661;.822,-3.3992,7.5831;1.4165,-3.4327,9.6612;1.7666,-2.7413,10.4498;.4806,-3.8952,10.0192;2.1683,-4.2369,9.5581;-3.5842,-1.7749,6.5198;-2.2991,-.0037,7.3999;-1.5536,.7448,7.1046;-6.2753,.3756,5.8014;-5.4634,.8544,5.2312;-7.2253,.5354,5.2567;-6.0631,-.7047,5.8427;-6.3285,.975,7.2128;-6.4732,2.0702,7.1412;-7.2042,.5602,7.7422;-5.0796,.6848,8.0398;-4.8467,-.4051,7.9666;-5.2843,.8833,9.1051;-3.8549,1.5317,7.6357;-3.8902,2.277,6.6442;-3.2407,1.8377,8.5229;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722490209562</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">0.015880220210 0.002423982191 0.025727630471 0.008513104811</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="132">-0.035943365 -0.008780335 0.000189630 0.000312578 0.000742193 0.001487854 0.001626781 0.002204904 0.002437921 0.002815474 0.003109210 0.004232441 0.006100484 0.006818196 0.006995272 0.008606451 0.010030477 0.010741547 0.011797816 0.012776847 0.014754902 0.016779105 0.018271661 0.019979579 0.022838148 0.024645669 0.026655516 0.028103803 0.032561122 0.033717237 0.034134714 0.036179389 0.037860943 0.041010767 0.046329076 0.047264444 0.048543694 0.049495967 0.051049881 0.051714007 0.052664901 0.055042129 0.056752545 0.058054479 0.058373992 0.059646217 0.065830163 0.068498954 0.070090251 0.072853281 0.076111798 0.076923950 0.077748669 0.079080354 0.081725433 0.082993122 0.088572036 0.091897119 0.098813644 0.100037100 0.101988203 0.109066967 0.110235051 0.112358657 0.113589512 0.114866459 0.124770013 0.128590593 0.132341893 0.137533594 0.139756348 0.141273862 0.146821804 0.153015693 0.161406459 0.163738938 0.171107467 0.174760953 0.175358614 0.185454458 0.196962605 0.202083484 0.214936207 0.217923263 0.226418335 0.239445446 0.251193719 0.258291182 0.272214734 0.293656780 0.303300237 0.322047211 0.360466947 0.417166840 0.428728443 0.464924058 0.517139617 0.574627502 0.595472714 0.614703513 0.635335588 0.678058914 0.687836418 0.747519258 0.756312925 0.761165643 0.775357477 0.776640907 0.777645489 0.784903936 0.787754250 0.803807747 0.807957304 0.819877725 0.837600990 0.847945924 0.851499786 0.856166967 0.857453793 0.870012565 0.895643694 0.901040519 0.912040454 0.915031334 0.918911213 0.931980662 0.970859352 0.977631156 0.986342412 1.034395954 1.380963417 1.531255771</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">106</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45639013" y3="0.39439338" z3="1.8825702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7796462" y3="-0.44136242" z3="1.62429676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.89645246" y3="1.08688027" z3="2.53432938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69871702" y3="0.93423327" z3="0.94856741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71575553" y3="-0.12128119" z3="2.57808962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.28951439" y3="-0.74624551" z3="1.8664344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.36727043" y3="0.73654232" z3="2.83155395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44733536" y3="-0.92474393" z3="3.85284189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84251943" y3="-1.82028326" z3="3.60860724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39829397" y3="-1.31514923" z3="4.24925452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76513818" y3="-0.1255002" z3="4.95743957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.19812098" y3="0.89503426" z3="5.03981914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69308848" y3="0.02690707" z3="4.73238624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89044716" y3="-0.74828522" z3="6.35311027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13359874" y3="-0.62432572" z3="8.76307171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12016338" y3="-0.96985323" z3="9.1309241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78369472" y3="0.14637712" z3="9.48455487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1798685" y3="-1.83097438" z3="8.82441051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57512719" y3="-2.60753346" z3="8.14671477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19722521" y3="-2.25536779" z3="9.84889012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25689179" y3="-1.49541447" z3="8.42868333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67221817" y3="-0.75804111" z3="9.14419994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23379673" y3="-0.99263077" z3="7.4452394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20017425" y3="-2.69943411" z3="8.33917148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.18464022" y3="-2.36210015" z3="7.95478726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.80313031" y3="-3.4087877" z3="7.58549228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.41301389" y3="-3.43976045" z3="9.65956733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77177836" y3="-2.74942401" z3="10.44653521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.47671483" y3="-3.89744493" z3="10.02101794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.16015465" y3="-4.24806966" z3="9.55316119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5871915" y3="-1.7698116" z3="6.52342685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2947388" y3="-0.00257761" z3="7.39994986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54895126" y3="0.74442103" z3="7.10329379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27402149" y3="0.36706548" z3="5.80150076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46538551" y3="0.8437874" z3="5.2260195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.22720665" y3="0.50966244" z3="5.25902033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05406029" y3="-0.719505" z3="5.85449713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32806971" y3="0.96629659" z3="7.19708261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48260866" y3="2.05811794" z3="7.12007938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21008456" y3="0.55799062" z3="7.73494705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07244229" y3="0.68686597" z3="8.03957419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84200874" y3="-0.38942993" z3="7.97097854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28778766" y3="0.90714625" z3="9.11108593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85448971" y3="1.54084822" z3="7.63100195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89236624" y3="2.28075488" z3="6.63546108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23670146" y3="1.85046872" z3="8.51424729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4564,.3944,1.8826;-1.7796,-.4414,1.6243;-1.8965,1.0869,2.5343;-2.6987,.9342,.9486;-3.7158,-.1213,2.5781;-4.2895,-.7462,1.8664;-4.3673,.7365,2.8316;-3.4473,-.9247,3.8528;-2.8425,-1.8203,3.6086;-4.3983,-1.3151,4.2493;-2.7651,-.1255,4.9574;-3.1981,.895,5.0398;-1.6931,.0269,4.7324;-2.8904,-.7483,6.3531;-2.1336,-.6243,8.7631;-3.1202,-.9699,9.1309;-1.7837,.1464,9.4846;-1.1799,-1.831,8.8244;-1.5751,-2.6075,8.1467;-1.1972,-2.2554,9.8489;.2569,-1.4954,8.4287;.6722,-.758,9.1442;.2338,-.9926,7.4452;1.2002,-2.6994,8.3392;2.1846,-2.3621,7.9548;.8031,-3.4088,7.5855;1.413,-3.4398,9.6596;1.7718,-2.7494,10.4465;.4767,-3.8974,10.021;2.1602,-4.2481,9.5532;-3.5872,-1.7698,6.5234;-2.2947,-.0026,7.3999;-1.549,.7444,7.1033;-6.274,.3671,5.8015;-5.4654,.8438,5.226;-7.2272,.5097,5.259;-6.0541,-.7195,5.8545;-6.3281,.9663,7.1971;-6.4826,2.0581,7.1201;-7.2101,.558,7.7349;-5.0724,.6869,8.0396;-4.842,-.3894,7.971;-5.2878,.9071,9.1111;-3.8545,1.5408,7.631;-3.8924,2.2808,6.6355;-3.2367,1.8505,8.5142;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722518576306</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">0.012773950971 0.002078988790 0.026423373206 0.008512750652</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="132">-0.036618366 -0.007089098 0.000224227 0.000314071 0.000744375 0.001503314 0.001632487 0.002205060 0.002439667 0.002818879 0.003107165 0.004268695 0.006103693 0.006857111 0.007020668 0.008629895 0.010032592 0.010780996 0.011791156 0.012825476 0.014753422 0.016854884 0.018509689 0.020002740 0.022896782 0.025180511 0.026654049 0.028306240 0.032561893 0.033732097 0.034418283 0.036182433 0.038090704 0.041276643 0.046332131 0.047300048 0.048652291 0.049801489 0.051049825 0.051719579 0.052669833 0.055191803 0.056785539 0.058057828 0.058373166 0.060053168 0.066055341 0.068598398 0.070099419 0.072852877 0.076317717 0.077160600 0.077748927 0.079230796 0.081723119 0.083037907 0.088572443 0.091924635 0.098813702 0.100139107 0.101976761 0.109057571 0.110231306 0.112361386 0.113627559 0.115235766 0.125503778 0.128589558 0.132422202 0.137522322 0.139717902 0.141360724 0.146912294 0.153100321 0.161401545 0.163727985 0.171121457 0.175043205 0.175718249 0.185909218 0.197120038 0.202166795 0.215104112 0.218024568 0.227467968 0.239953769 0.254134307 0.259009110 0.272863619 0.299627143 0.303430234 0.322465079 0.360474784 0.417324808 0.429636187 0.464957319 0.517427598 0.579285218 0.595471190 0.614747352 0.635351953 0.678155445 0.689821172 0.747718582 0.756502675 0.761173229 0.775392103 0.776981063 0.778952820 0.785011829 0.787760912 0.803813652 0.808596873 0.819907387 0.838638002 0.848011326 0.851503865 0.857415670 0.857849900 0.870407736 0.895746285 0.901060951 0.912064788 0.915037137 0.918979638 0.932103218 0.977494992 0.981414005 0.990445506 1.034427494 1.381129335 1.531283288</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">107</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46572667" y3="0.40968342" z3="1.88795965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77855136" y3="-0.41534288" z3="1.62256897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.91344386" y3="1.10456597" z3="2.54330736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71657279" y3="0.95274256" z3="0.95810156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71701419" y3="-0.12622847" z3="2.58226365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.28298847" y3="-0.75549494" z3="1.86838167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37927206" y3="0.72166184" z3="2.83972484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43643869" y3="-0.93041742" z3="3.85368559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82072843" y3="-1.8172415" z3="3.60515537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38144933" y3="-1.33391966" z3="4.25119959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76187145" y3="-0.12597628" z3="4.95944945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2016385" y3="0.89205887" z3="5.03963814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69049773" y3="0.03389426" z3="4.73707801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8865353" y3="-0.74649237" z3="6.35649308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13064813" y3="-0.61389798" z3="8.76694811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.11308928" y3="-0.95973815" z3="9.13125998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78551402" y3="0.15448353" z3="9.48563741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18135268" y3="-1.82407099" z3="8.83185494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58903095" y3="-2.60383692" z3="8.15853323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19638871" y3="-2.24427274" z3="9.85756629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25615012" y3="-1.50042523" z3="8.42631673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68518668" y3="-0.76109553" z3="9.13797134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23072279" y3="-0.99995631" z3="7.44189377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19259192" y3="-2.70948364" z3="8.33550035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.17146852" y3="-2.37139085" z3="7.95480718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7970481" y3="-3.41461031" z3="7.58366153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40739382" y3="-3.44909707" z3="9.65604057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77170589" y3="-2.75878899" z3="10.43981829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.46976059" y3="-3.90168869" z3="10.02454279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15137585" y3="-4.25847126" z3="9.54885609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58352411" y3="-1.76818768" z3="6.52931611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29059983" y3="0.00256649" z3="7.40119025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54664581" y3="0.75024469" z3="7.10194536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.26786023" y3="0.34726373" z3="5.80190543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.4637792" y3="0.82730437" z3="5.22304488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.22377299" y3="0.48323907" z3="5.25258721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0435253" y3="-0.72605325" z3="5.85552894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32705024" y3="0.96774495" z3="7.20154455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.47866752" y3="2.05823295" z3="7.11191387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20331169" y3="0.55870655" z3="7.74103887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07637627" y3="0.6973265" z3="8.03549539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8436089" y3="-0.37997932" z3="7.97431014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28212195" y3="0.91669624" z3="9.09581283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85642063" y3="1.54694818" z3="7.62126015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.8920752" y3="2.28024007" z3="6.62155518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23928062" y3="1.86101043" z3="8.50322358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4657,.4097,1.888;-1.7786,-.4153,1.6226;-1.9134,1.1046,2.5433;-2.7166,.9527,.9581;-3.717,-.1262,2.5823;-4.283,-.7555,1.8684;-4.3793,.7217,2.8397;-3.4364,-.9304,3.8537;-2.8207,-1.8172,3.6052;-4.3814,-1.3339,4.2512;-2.7619,-.126,4.9594;-3.2016,.8921,5.0396;-1.6905,.0339,4.7371;-2.8865,-.7465,6.3565;-2.1306,-.6139,8.7669;-3.1131,-.9597,9.1313;-1.7855,.1545,9.4856;-1.1814,-1.8241,8.8319;-1.589,-2.6038,8.1585;-1.1964,-2.2443,9.8576;.2562,-1.5004,8.4263;.6852,-.7611,9.138;.2307,-1,7.4419;1.1926,-2.7095,8.3355;2.1715,-2.3714,7.9548;.797,-3.4146,7.5837;1.4074,-3.4491,9.656;1.7717,-2.7588,10.4398;.4698,-3.9017,10.0245;2.1514,-4.2585,9.5489;-3.5835,-1.7682,6.5293;-2.2906,.0026,7.4012;-1.5466,.7502,7.1019;-6.2679,.3473,5.8019;-5.4638,.8273,5.223;-7.2238,.4832,5.2526;-6.0435,-.7261,5.8555;-6.3271,.9677,7.2015;-6.4787,2.0582,7.1119;-7.2033,.5587,7.741;-5.0764,.6973,8.0355;-4.8436,-.38,7.9743;-5.2821,.9167,9.0958;-3.8564,1.5469,7.6213;-3.8921,2.2802,6.6216;-3.2393,1.861,8.5032;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722525720739</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">0.012524229284 0.001947330547 0.027797974182 0.008512594651</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="132">-0.036763646 -0.007970887 0.000233965 0.000313342 0.000748116 0.001506782 0.001635734 0.002262368 0.002469081 0.002844326 0.003080935 0.004417155 0.006107063 0.006851552 0.007020028 0.008731054 0.010030268 0.010789632 0.011815295 0.012863026 0.014772962 0.016890529 0.018770883 0.020110624 0.023003996 0.025736092 0.026656337 0.028506675 0.032571287 0.033741636 0.034719930 0.036196103 0.038235507 0.042555737 0.046345486 0.047340025 0.048742407 0.050015739 0.051052985 0.051729396 0.052675712 0.055471598 0.056987571 0.058058877 0.058439518 0.060334432 0.066101873 0.068624563 0.070124057 0.072856425 0.076376388 0.077386110 0.077796271 0.079589957 0.081722285 0.083286910 0.088590557 0.091930820 0.098816490 0.100616180 0.101997738 0.109142902 0.110392863 0.112366448 0.113689028 0.117768648 0.127126322 0.128600571 0.132591740 0.137601507 0.140218411 0.141358794 0.147100359 0.153112161 0.161400129 0.163827318 0.171128167 0.175219015 0.177092844 0.186966301 0.197757772 0.202162582 0.215100481 0.217999283 0.227498782 0.239913814 0.254098737 0.259172473 0.272840762 0.303012423 0.305286105 0.322929848 0.360474886 0.417320389 0.430072494 0.465038850 0.517716994 0.585674685 0.595632114 0.615175491 0.635404583 0.678166579 0.690370498 0.748082926 0.757045754 0.761278649 0.775434346 0.777174523 0.779855597 0.785492295 0.787803273 0.803816684 0.810108381 0.819934206 0.838749757 0.848013836 0.851540446 0.857435149 0.857870647 0.870552589 0.895933116 0.901063234 0.912165499 0.915037852 0.919127573 0.934251532 0.977654429 0.982093483 0.999861775 1.034425949 1.381158202 1.531281813</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">108</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47257404" y3="0.42554042" z3="1.89362224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77244876" y3="-0.38754491" z3="1.62559181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.93195883" y3="1.12634986" z3="2.55250105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73100147" y3="0.96866959" z3="0.96611828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71643276" y3="-0.13262151" z3="2.58444393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.27203682" y3="-0.7683803" z3="1.86786041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.39230589" y3="0.70419078" z3="2.84464492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42433558" y3="-0.93710204" z3="3.8532765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79854972" y3="-1.81609759" z3="3.60100074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36401402" y3="-1.35245942" z3="4.25212527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75738034" y3="-0.12718846" z3="4.95955617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.20500663" y3="0.88753135" z3="5.03916147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68702323" y3="0.04149811" z3="4.73895865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88043017" y3="-0.74643482" z3="6.35666682">
                           <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="H" id="a17" x3="-1.77195539" y3="0.16682245" z3="9.48333013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18271747" y3="-1.8196549" z3="8.83387442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59132495" y3="-2.59716039" z3="8.16412755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19636948" y3="-2.23661126" z3="9.86120695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25463925" y3="-1.50034125" z3="8.42667031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68470287" y3="-0.76478388" z3="9.13563613">
                           <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="a24" x3="1.18494852" y3="-2.71412603" z3="8.33462182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.17097515" y3="-2.38741247" z3="7.94142204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77508089" y3="-3.42221125" z3="7.58508806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40057125" y3="-3.45362479" z3="9.65491023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77198348" y3="-2.76511882" z3="10.43701605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.46240364" y3="-3.90153102" z3="10.02566383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13937123" y3="-4.26995052" z3="9.54393003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57286332" y3="-1.77046432" z3="6.53110648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28997884" y3="0.00738207" z3="7.40108328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54571944" y3="0.75484028" z3="7.10148115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27120367" y3="0.34331471" z3="5.7999884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46813517" y3="0.819324" z3="5.21488496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.221397" y3="0.47468594" z3="5.2662237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04044063" y3="-0.74089883" z3="5.86943343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32471531" y3="0.96542035" z3="7.19224558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.47924431" y3="2.05689748" z3="7.09713133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19966037" y3="0.55991641" z3="7.73804605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07106856" y3="0.69854992" z3="8.03359934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83866672" y3="-0.38646474" z3="7.98723914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28545706" y3="0.9336646" z3="9.09990734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85264546" y3="1.54493621" z3="7.61125804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89283071" y3="2.27276481" z3="6.60658353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23998485" y3="1.86847678" z3="8.49222328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4726,.4255,1.8936;-1.7724,-.3875,1.6256;-1.932,1.1263,2.5525;-2.731,.9687,.9661;-3.7164,-.1326,2.5844;-4.272,-.7684,1.8679;-4.3923,.7042,2.8446;-3.4243,-.9371,3.8533;-2.7985,-1.8161,3.601;-4.364,-1.3525,4.2521;-2.7574,-.1272,4.9596;-3.205,.8875,5.0392;-1.687,.0415,4.739;-2.8804,-.7464,6.3567;-2.1285,-.607,8.7679;-3.1168,-.9438,9.143;-1.772,.1668,9.4833;-1.1827,-1.8197,8.8339;-1.5913,-2.5972,8.1641;-1.1964,-2.2366,9.8612;.2546,-1.5003,8.4267;.6847,-.7648,9.1356;.2286,-1.0014,7.4416;1.1849,-2.7141,8.3346;2.171,-2.3874,7.9414;.7751,-3.4222,7.5851;1.4006,-3.4536,9.6549;1.772,-2.7651,10.437;.4624,-3.9015,10.0257;2.1394,-4.27,9.5439;-3.5729,-1.7705,6.5311;-2.29,.0074,7.4011;-1.5457,.7548,7.1015;-6.2712,.3433,5.8;-5.4681,.8193,5.2149;-7.2214,.4747,5.2662;-6.0404,-.7409,5.8694;-6.3247,.9654,7.1922;-6.4792,2.0569,7.0971;-7.1997,.5599,7.738;-5.0711,.6985,8.0336;-4.8387,-.3865,7.9872;-5.2855,.9337,9.0999;-3.8526,1.5449,7.6113;-3.8928,2.2728,6.6066;-3.24,1.8685,8.4922;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722527644364</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">0.011878163812 0.002161545724 0.026221400731 0.008512324850</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="132">-0.038397571 -0.007351323 0.000248200 0.000313333 0.000745916 0.001479976 0.001642379 0.002262002 0.002464557 0.002855195 0.003096976 0.004467166 0.006170420 0.006983264 0.007222925 0.008729074 0.010123205 0.010810659 0.011831226 0.012864395 0.014839586 0.016891368 0.018857710 0.020186117 0.023164751 0.025798408 0.026680014 0.028543692 0.032596224 0.033740789 0.034775337 0.036204496 0.038257397 0.043267964 0.046358482 0.047371101 0.048756443 0.049989049 0.051093944 0.051730122 0.052675554 0.055627012 0.057316250 0.058061142 0.058688772 0.060382533 0.066098921 0.068641230 0.070141949 0.072866505 0.076395019 0.077407089 0.077825227 0.079718048 0.081725107 0.083473248 0.088652611 0.091934160 0.098826802 0.100914180 0.102164738 0.109222981 0.110678501 0.112385544 0.113695719 0.120444280 0.128530007 0.131433579 0.132994302 0.137641616 0.141147395 0.141441627 0.147423341 0.153147727 0.161395927 0.164300521 0.171127130 0.175339119 0.177670610 0.187873403 0.198584461 0.202158514 0.215262671 0.217979121 0.227655008 0.240588405 0.254761663 0.259286203 0.273141634 0.303188984 0.308737317 0.323488386 0.360494994 0.417491988 0.430064397 0.465183471 0.517889587 0.591483686 0.595984297 0.615698173 0.635440856 0.678199515 0.690460856 0.748488084 0.757325808 0.761301583 0.775466545 0.777335229 0.779989070 0.786099204 0.787921140 0.803838301 0.811307348 0.819936495 0.840825502 0.848015456 0.851654112 0.857555902 0.859080000 0.870553377 0.895961660 0.901074799 0.912288844 0.915053022 0.919124467 0.941892152 0.977655992 0.982392469 1.006240710 1.034457347 1.381157086 1.531288104</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">109</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.48113417" y3="0.4397997" z3="1.90003647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76735742" y3="-0.36132351" z3="1.63129697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.95322577" y3="1.14804782" z3="2.56182064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74696488" y3="0.98105273" z3="0.97341474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71714379" y3="-0.14037774" z3="2.58757321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.26203569" y3="-0.7827303" z3="1.86844363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.40633155" y3="0.68510248" z3="2.849372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41340326" y3="-0.94372016" z3="3.85458631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77846921" y3="-1.81525578" z3="3.59950149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34732495" y3="-1.37003821" z3="4.25518517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75312443" y3="-0.12760048" z3="4.96040555">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68344244" y3="0.04801713" z3="4.74037502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87479797" y3="-0.7445104" z3="6.35940186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12199998" y3="-0.59718303" z3="8.77060423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10751193" y3="-0.93111384" z3="9.14344405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76492377" y3="0.17589027" z3="9.4819243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18228579" y3="-1.81529764" z3="8.84027957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59777961" y3="-2.5952738" z3="8.17498743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19581412" y3="-2.22680586" z3="9.86992863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25552953" y3="-1.50563367" z3="8.4257107">
                           <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="a23" x3="0.22840096" y3="-1.00708401" z3="7.44051407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17868973" y3="-2.72444065" z3="8.33168755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.16026381" y3="-2.40000505" z3="7.93979113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76763973" y3="-3.42857195" z3="7.58548451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39459222" y3="-3.46279371" z3="9.65283871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77212549" y3="-2.77515665" z3="10.43272594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.45577731" y3="-3.90531945" z3="10.02717961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12857828" y3="-4.28152452" z3="9.54144949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56964334" y3="-1.76701386" z3="6.53656682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28049687" y3="0.00925598" z3="7.40010077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53877734" y3="0.7583534" z3="7.09857676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27053323" y3="0.3345639" z3="5.80369769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.4764742" y3="0.81782511" z3="5.21524404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.23743605" y3="0.44911961" z3="5.25482518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03288067" y3="-0.73887812" z3="5.86736087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3267719" y3="0.96144113" z3="7.19111782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48974879" y3="2.04751833" z3="7.09549349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20113012" y3="0.55206688" z3="7.73270141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06948402" y3="0.7075146" z3="8.02990662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8294079" y3="-0.36987673" z3="7.98194535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27874725" y3="0.94158999" z3="9.08886103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85513623" y3="1.55759979" z3="7.60812869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89506264" y3="2.27985711" z3="6.60076913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23333255" y3="1.87949088" z3="8.48391576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4811,.4398,1.9;-1.7674,-.3613,1.6313;-1.9532,1.148,2.5618;-2.747,.9811,.9734;-3.7171,-.1404,2.5876;-4.262,-.7827,1.8684;-4.4063,.6851,2.8494;-3.4134,-.9437,3.8546;-2.7785,-1.8153,3.5995;-4.3473,-1.37,4.2552;-2.7531,-.1276,4.9604;-3.2079,.8844,5.036;-1.6834,.048,4.7404;-2.8748,-.7445,6.3594;-2.122,-.5972,8.7706;-3.1075,-.9311,9.1434;-1.7649,.1759,9.4819;-1.1823,-1.8153,8.8403;-1.5978,-2.5953,8.175;-1.1958,-2.2268,9.8699;.2555,-1.5056,8.4257;.6925,-.7705,9.1327;.2284,-1.0071,7.4405;1.1787,-2.7244,8.3317;2.1603,-2.4,7.9398;.7676,-3.4286,7.5855;1.3946,-3.4628,9.6528;1.7721,-2.7752,10.4327;.4558,-3.9053,10.0272;2.1286,-4.2815,9.5414;-3.5696,-1.767,6.5366;-2.2805,.0093,7.4001;-1.5388,.7584,7.0986;-6.2705,.3346,5.8037;-5.4765,.8178,5.2152;-7.2374,.4491,5.2548;-6.0329,-.7389,5.8674;-6.3268,.9614,7.1911;-6.4897,2.0475,7.0955;-7.2011,.5521,7.7327;-5.0695,.7075,8.0299;-4.8294,-.3699,7.9819;-5.2787,.9416,9.0889;-3.8551,1.5576,7.6081;-3.8951,2.2799,6.6008;-3.2333,1.8795,8.4839;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722555369513</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">0.012867889468 0.001877679224 0.030800713892 0.008511921020</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="132">-0.039765387 -0.006365267 0.000247654 0.000313327 0.000748164 0.001480665 0.001650300 0.002299967 0.002462024 0.002866304 0.003076291 0.004490208 0.006159454 0.006983060 0.007986581 0.008745852 0.010167365 0.011279782 0.011939361 0.012968380 0.014998774 0.016903215 0.018852711 0.020291001 0.023557254 0.025823570 0.026752187 0.028540121 0.032642842 0.033740482 0.034781475 0.036202858 0.038257646 0.043240675 0.046358440 0.047374436 0.048756662 0.050048425 0.051118992 0.051730701 0.052675163 0.055629489 0.057357134 0.058058130 0.058857860 0.060397403 0.066146526 0.068818563 0.070144770 0.072893087 0.076393601 0.077419377 0.077854421 0.079708983 0.081724505 0.083453245 0.088784034 0.091991889 0.098830699 0.100922558 0.102852526 0.109310715 0.110858155 0.112395389 0.113695662 0.120758024 0.128547797 0.132534814 0.137634376 0.138009579 0.141399660 0.141754158 0.147686527 0.153297136 0.161402980 0.164663814 0.171133134 0.175370298 0.177628173 0.187850406 0.198635521 0.202339828 0.215495686 0.217972712 0.228383416 0.241273561 0.256378210 0.260279707 0.273397062 0.303203206 0.311018666 0.324008688 0.360524232 0.417552014 0.430056421 0.465175764 0.517919373 0.593852445 0.596475268 0.615772748 0.635456522 0.678202862 0.691789019 0.748646200 0.757340338 0.761342124 0.775472228 0.777428427 0.780084815 0.786194827 0.787932558 0.803837841 0.811453178 0.819951387 0.840966084 0.848051431 0.851840709 0.857585676 0.864043586 0.870681943 0.895969855 0.901075400 0.912303605 0.915058611 0.919153981 0.952474329 0.977701095 0.983125001 1.007851380 1.034602503 1.381321335 1.531292203</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">110</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4888532" y3="0.45460043" z3="1.90702801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75614644" y3="-0.3305228" z3="1.6418147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.9794717" y3="1.1738101" z3="2.57119596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.76184254" y3="0.99033871" z3="0.97947702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71546515" y3="-0.15147282" z3="2.58842648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.24583664" y3="-0.80160318" z3="1.86579412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.42063805" y3="0.66010238" z3="2.85014846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40120957" y3="-0.95200257" z3="3.85413903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7560032" y3="-1.81533813" z3="3.597697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32933889" y3="-1.38980227" z3="4.25528021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74975658" y3="-0.12860067" z3="4.95956172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.21255095" y3="0.8797556" z3="5.03159154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68151644" y3="0.05535539" z3="4.74095134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86855378" y3="-0.74319453" z3="6.36010166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11692867" y3="-0.59061756" z3="8.77006283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.1045043" y3="-0.91946145" z3="9.14481535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75778598" y3="0.18302229" z3="9.47954706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18195933" y3="-1.81091251" z3="8.84293617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60098569" y3="-2.58873925" z3="8.17867871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19592976" y3="-2.22190895" z3="9.87216603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25557737" y3="-1.50724136" z3="8.42633949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7008858" y3="-0.77339429" z3="9.13199887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22818072" y3="-1.0092887" z3="7.44066052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17288582" y3="-2.73030159" z3="8.32995781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15604011" y3="-2.41094802" z3="7.9360759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75560328" y3="-3.43234053" z3="7.58364384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38772137" y3="-3.46992162" z3="9.65017029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77133871" y3="-2.78331046" z3="10.42827711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.44562127" y3="-3.90554377" z3="10.02841009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1167331" y3="-4.29295457" z3="9.53818368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56211922" y3="-1.76709823" z3="6.53985583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27257158" y3="0.0119326" z3="7.39819107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53562052" y3="0.76513571" z3="7.09648411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.2735179" y3="0.32587836" z3="5.7995046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.47637653" y3="0.80132559" z3="5.20351788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.22670778" y3="0.45268982" z3="5.26942949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03723762" y3="-0.74870418" z3="5.87252769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32724659" y3="0.96133196" z3="7.19252266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48788336" y3="2.05448687" z3="7.08618455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20083854" y3="0.55856669" z3="7.74703255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07053542" y3="0.70736228" z3="8.02699232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83019132" y3="-0.36787518" z3="7.98261229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28092622" y3="0.94957294" z3="9.09033688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86059373" y3="1.5625863" z3="7.6007607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89941036" y3="2.2804737" z3="6.59215777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2375028" y3="1.88522767" z3="8.47464685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4889,.4546,1.907;-1.7561,-.3305,1.6418;-1.9795,1.1738,2.5712;-2.7618,.9903,.9795;-3.7155,-.1515,2.5884;-4.2458,-.8016,1.8658;-4.4206,.6601,2.8501;-3.4012,-.952,3.8541;-2.756,-1.8153,3.5977;-4.3293,-1.3898,4.2553;-2.7498,-.1286,4.9596;-3.2126,.8798,5.0316;-1.6815,.0554,4.741;-2.8686,-.7432,6.3601;-2.1169,-.5906,8.7701;-3.1045,-.9195,9.1448;-1.7578,.183,9.4795;-1.182,-1.8109,8.8429;-1.601,-2.5887,8.1787;-1.1959,-2.2219,9.8722;.2556,-1.5072,8.4263;.7009,-.7734,9.132;.2282,-1.0093,7.4407;1.1729,-2.7303,8.33;2.156,-2.4109,7.9361;.7556,-3.4323,7.5836;1.3877,-3.4699,9.6502;1.7713,-2.7833,10.4283;.4456,-3.9055,10.0284;2.1167,-4.293,9.5382;-3.5621,-1.7671,6.5399;-2.2726,.0119,7.3982;-1.5356,.7651,7.0965;-6.2735,.3259,5.7995;-5.4764,.8013,5.2035;-7.2267,.4527,5.2694;-6.0372,-.7487,5.8725;-6.3272,.9613,7.1925;-6.4879,2.0545,7.0862;-7.2008,.5586,7.747;-5.0705,.7074,8.027;-4.8302,-.3679,7.9826;-5.2809,.9496,9.0903;-3.8606,1.5626,7.6008;-3.8994,2.2805,6.5922;-3.2375,1.8852,8.4746;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722576441333</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">0.009675829854 0.001821770194 0.028362705097 0.008513227219</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="132">-0.039756999 -0.005822429 0.000249493 0.000313259 0.000753014 0.001463142 0.001647992 0.002287474 0.002466148 0.002864284 0.003030956 0.004484462 0.006156222 0.006988897 0.008514686 0.008834321 0.010167222 0.011643924 0.012297473 0.013354384 0.015184126 0.016933726 0.018870370 0.020342715 0.023661731 0.025901941 0.026742915 0.028548847 0.032652183 0.033743209 0.034882992 0.036207914 0.038253855 0.043583041 0.046359255 0.047393187 0.048761742 0.050076082 0.051118279 0.051730646 0.052676000 0.055660150 0.057356774 0.058061635 0.058841907 0.060465282 0.066145032 0.068872333 0.070145533 0.072913120 0.076390635 0.077486303 0.077869002 0.079835752 0.081723101 0.083513048 0.088792748 0.092014869 0.098834557 0.100965390 0.103796936 0.109354894 0.110879067 0.112397917 0.113699562 0.120862019 0.128548019 0.132633619 0.137632364 0.140869978 0.141638943 0.144762727 0.147964882 0.153785776 0.161483463 0.164851630 0.171173770 0.175369130 0.178414112 0.187991845 0.198717345 0.204147725 0.215617602 0.217949024 0.228645706 0.241403080 0.257129384 0.261792646 0.273649377 0.303203420 0.311406590 0.324296879 0.360590386 0.417592779 0.430242598 0.465195289 0.517931287 0.593969524 0.596452501 0.615875367 0.635515701 0.678214590 0.694279151 0.748690407 0.757401531 0.761342784 0.775472347 0.777438875 0.780187280 0.786219175 0.787931929 0.803840322 0.811462033 0.819967752 0.841951792 0.848053105 0.851877219 0.857628698 0.868065965 0.871372739 0.895975859 0.901076435 0.912316481 0.915061545 0.919209758 0.959842415 0.977947529 0.986823336 1.007894846 1.035552834 1.381410032 1.531302311</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">111</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.49644444" y3="0.46788128" z3="1.91399272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74506195" y3="-0.30216009" z3="1.65586443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.00742653" y3="1.19999366" z3="2.58025449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.77505963" y3="0.99515709" z3="0.98324625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71487807" y3="-0.16285575" z3="2.58862128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.22966585" y3="-0.82263035" z3="1.86269443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.43678711" y3="0.63513964" z3="2.84828216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39127177" y3="-0.95943917" z3="3.85472461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73779496" y3="-1.81654409" z3="3.59769472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3150866" y3="-1.40565943" z3="4.25741828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74577147" y3="-0.12922165" z3="4.95877721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.21503569" y3="0.87642475" z3="5.02906442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67866227" y3="0.06114129" z3="4.73997441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86130476" y3="-0.74118882" z3="6.36028973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11395603" y3="-0.58048336" z3="8.7706754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10290959" y3="-0.90344225" z3="9.15136582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74699808" y3="0.19458015" z3="9.47722661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1837967" y3="-1.8046581" z3="8.84189154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6094194" y3="-2.58038737" z3="8.17787496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19865842" y3="-2.21498063" z3="9.87184904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25531477" y3="-1.5068702" z3="8.42428306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70047209" y3="-0.77664935" z3="9.12946869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22961596" y3="-1.00846679" z3="7.43893636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16532683" y3="-2.73499253" z3="8.32825681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15218636" y3="-2.42469802" z3="7.92836055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73914998" y3="-3.43710493" z3="7.58447379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37704086" y3="-3.47408658" z3="9.64942809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76467268" y3="-2.78986914" z3="10.42673966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.43403228" y3="-3.9045593" z3="10.02665228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10055864" y3="-4.30328385" z3="9.5368284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54954536" y3="-1.76809657" z3="6.54259178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27103162" y3="0.01912895" z3="7.39721078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53522879" y3="0.7734502" z3="7.09450512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27097836" y3="0.32828888" z3="5.80450856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.4804197" y3="0.80828942" z3="5.20909411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.2389752" y3="0.43990667" z3="5.26709898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0270091" y3="-0.74648533" z3="5.87790992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32275354" y3="0.9598693" z3="7.18963228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48552938" y3="2.04426736" z3="7.09197252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19230843" y3="0.55188604" z3="7.73877613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06438683" y3="0.70927733" z3="8.0271819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82270643" y3="-0.37195924" z3="7.98977576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27298102" y3="0.94792407" z3="9.08567222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85621278" y3="1.56212071" z3="7.59527761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90013578" y3="2.27667846" z3="6.58286478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23614763" y3="1.88982384" z3="8.46860562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4964,.4679,1.914;-1.7451,-.3022,1.6559;-2.0074,1.2,2.5803;-2.7751,.9952,.9832;-3.7149,-.1629,2.5886;-4.2297,-.8226,1.8627;-4.4368,.6351,2.8483;-3.3913,-.9594,3.8547;-2.7378,-1.8165,3.5977;-4.3151,-1.4057,4.2574;-2.7458,-.1292,4.9588;-3.215,.8764,5.0291;-1.6787,.0611,4.74;-2.8613,-.7412,6.3603;-2.114,-.5805,8.7707;-3.1029,-.9034,9.1514;-1.747,.1946,9.4772;-1.1838,-1.8047,8.8419;-1.6094,-2.5804,8.1779;-1.1987,-2.215,9.8718;.2553,-1.5069,8.4243;.7005,-.7766,9.1295;.2296,-1.0085,7.4389;1.1653,-2.735,8.3283;2.1522,-2.4247,7.9284;.7391,-3.4371,7.5845;1.377,-3.4741,9.6494;1.7647,-2.7899,10.4267;.434,-3.9046,10.0267;2.1006,-4.3033,9.5368;-3.5495,-1.7681,6.5426;-2.271,.0191,7.3972;-1.5352,.7735,7.0945;-6.271,.3283,5.8045;-5.4804,.8083,5.2091;-7.239,.4399,5.2671;-6.027,-.7465,5.8779;-6.3228,.9599,7.1896;-6.4855,2.0443,7.092;-7.1923,.5519,7.7388;-5.0644,.7093,8.0272;-4.8227,-.372,7.9898;-5.273,.9479,9.0857;-3.8562,1.5621,7.5953;-3.9001,2.2767,6.5829;-3.2361,1.8898,8.4686;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722623659148</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">0.007624515942 0.001438613780 0.032108715578 0.008512606184</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="132">-0.040524189 -0.003421529 0.000257672 0.000325188 0.000749432 0.001462715 0.001660461 0.002285673 0.002474548 0.002869503 0.003029772 0.004530096 0.006149359 0.006998277 0.008587158 0.008890574 0.010204541 0.011642077 0.012332784 0.013370613 0.015199190 0.016936797 0.018880099 0.020336204 0.023655134 0.025918978 0.026741144 0.028550178 0.032656316 0.033740720 0.034985396 0.036218454 0.038292285 0.043874886 0.046361002 0.047464232 0.048765941 0.050120405 0.051138701 0.051731644 0.052675357 0.055803865 0.057363433 0.058054942 0.058880935 0.060569237 0.066154422 0.068868488 0.070146006 0.072913994 0.076390295 0.077496089 0.077872651 0.079860828 0.081721485 0.083518522 0.088792990 0.092022046 0.098834835 0.101147142 0.103959306 0.109373211 0.110884707 0.112401634 0.113704424 0.121304608 0.128547485 0.132645405 0.137630766 0.140940035 0.141823442 0.146985273 0.148351015 0.154487013 0.161564087 0.164981487 0.171198312 0.175398049 0.179104104 0.188324117 0.198923419 0.206936241 0.215676608 0.217951433 0.228993949 0.241429058 0.257430295 0.263138808 0.274799701 0.303203984 0.311692838 0.324477110 0.360615554 0.417873465 0.430591788 0.465281149 0.517931030 0.593982709 0.596600170 0.616598277 0.635526680 0.678285364 0.696187766 0.748688387 0.757479722 0.761342168 0.775478034 0.777450535 0.780269788 0.786515063 0.788098942 0.803848511 0.811753157 0.819972934 0.843158274 0.848056399 0.851911556 0.857628594 0.869487830 0.872839770 0.895978109 0.901075725 0.912316304 0.915065403 0.919207940 0.964854706 0.978064778 0.988763561 1.008069743 1.036681822 1.381428369 1.531415091</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">112</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.50386353" y3="0.4790254" z3="1.9208284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7309299" y3="-0.27377363" z3="1.67445933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03953524" y3="1.22657189" z3="2.58810772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.78629774" y3="0.99451354" z3="0.98462877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71322512" y3="-0.17729911" z3="2.58723667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20979359" y3="-0.84765882" z3="1.85835936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.45312142" y3="0.60564688" z3="2.84175177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3810839" y3="-0.96708251" z3="3.85533903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71841749" y3="-1.81752087" z3="3.60048497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.29990332" y3="-1.42245605" z3="4.25900966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7443458" y3="-0.12787864" z3="4.95752848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.22136645" y3="0.87427708" z3="5.02360308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67864394" y3="0.07052107" z3="4.73949261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85777539" y3="-0.73696448" z3="6.36077631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10872922" y3="-0.57243644" z3="8.76943497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09693802" y3="-0.8915123" z3="9.14950235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73906284" y3="0.20100093" z3="9.47421751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18482157" y3="-1.8009161" z3="8.84123285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60911926" y3="-2.57316348" z3="8.17660742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20149429" y3="-2.21238112" z3="9.87023274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25434415" y3="-1.50879841" z3="8.42391229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70581253" y3="-0.78083613" z3="9.13030608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23028182" y3="-1.00840085" z3="7.43957424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15885041" y3="-2.74063514" z3="8.32563265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14336147" y3="-2.43096584" z3="7.93274577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73501302" y3="-3.43624174" z3="7.58002515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36624073" y3="-3.48261554" z3="9.6456926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75854006" y3="-2.80044669" z3="10.42311047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42034019" y3="-3.90694827" z3="10.02424995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08531821" y3="-4.31341834" z3="9.53391958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54673396" y3="-1.76307604" z3="6.54579959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26456295" y3="0.02419473" z3="7.39494472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53026872" y3="0.77924364" z3="7.09050878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27315464" y3="0.3203327" z3="5.80327545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48638711" y3="0.80641326" z3="5.20680141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.23730713" y3="0.43304873" z3="5.27708491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02422888" y3="-0.7518041" z3="5.87641957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32139859" y3="0.95585599" z3="7.19281652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48818676" y3="2.04790841" z3="7.08872344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19074418" y3="0.54733029" z3="7.74494501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0606039" y3="0.71094632" z3="8.02444699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81167434" y3="-0.36361492" z3="7.98262593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27149876" y3="0.9528965" z3="9.08751535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85599984" y3="1.56943435" z3="7.59682639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90110883" y3="2.28390007" z3="6.58584817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22974479" y3="1.89624" z3="8.46730322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5039,.479,1.9208;-1.7309,-.2738,1.6745;-2.0395,1.2266,2.5881;-2.7863,.9945,.9846;-3.7132,-.1773,2.5872;-4.2098,-.8477,1.8584;-4.4531,.6056,2.8418;-3.3811,-.9671,3.8553;-2.7184,-1.8175,3.6005;-4.2999,-1.4225,4.259;-2.7443,-.1279,4.9575;-3.2214,.8743,5.0236;-1.6786,.0705,4.7395;-2.8578,-.737,6.3608;-2.1087,-.5724,8.7694;-3.0969,-.8915,9.1495;-1.7391,.201,9.4742;-1.1848,-1.8009,8.8412;-1.6091,-2.5732,8.1766;-1.2015,-2.2124,9.8702;.2543,-1.5088,8.4239;.7058,-.7808,9.1303;.2303,-1.0084,7.4396;1.1589,-2.7406,8.3256;2.1434,-2.431,7.9327;.735,-3.4362,7.58;1.3662,-3.4826,9.6457;1.7585,-2.8004,10.4231;.4203,-3.9069,10.0242;2.0853,-4.3134,9.5339;-3.5467,-1.7631,6.5458;-2.2646,.0242,7.3949;-1.5303,.7792,7.0905;-6.2732,.3203,5.8033;-5.4864,.8064,5.2068;-7.2373,.433,5.2771;-6.0242,-.7518,5.8764;-6.3214,.9559,7.1928;-6.4882,2.0479,7.0887;-7.1907,.5473,7.7449;-5.0606,.7109,8.0244;-4.8117,-.3636,7.9826;-5.2715,.9529,9.0875;-3.856,1.5694,7.5968;-3.9011,2.2839,6.5858;-3.2297,1.8962,8.4673;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722657065605</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">0.005980420844 0.001181734330 0.027898474514 0.008514348881</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="132">-0.041338771 -0.002695673 0.000292118 0.000422911 0.000745093 0.001468042 0.001658745 0.002294702 0.002514016 0.002874444 0.002967506 0.004834985 0.006140998 0.006985416 0.008590565 0.008909807 0.010363547 0.011682190 0.012346933 0.013416394 0.015238055 0.016947081 0.018881612 0.020331626 0.023718370 0.025919516 0.026743378 0.028554390 0.032668844 0.033740233 0.035095406 0.036226560 0.038338638 0.044046912 0.046361120 0.047530655 0.048774995 0.050222672 0.051192191 0.051734038 0.052675753 0.056051391 0.057365611 0.058054677 0.058929879 0.060743689 0.066246182 0.068879099 0.070147167 0.072934007 0.076394895 0.077511770 0.077873828 0.079861007 0.081723552 0.083776960 0.088800063 0.092021321 0.098833697 0.101535882 0.103963219 0.109376093 0.110955489 0.112401668 0.113703184 0.121719024 0.128547231 0.132654473 0.137667209 0.140966906 0.141821908 0.147357574 0.148552741 0.154606318 0.161654897 0.165341365 0.171252330 0.175487931 0.179253165 0.188336182 0.198941065 0.208262626 0.215726413 0.218101137 0.229224788 0.241440111 0.257565632 0.263396563 0.276169254 0.303206406 0.311704244 0.324498557 0.360619470 0.418131032 0.431154376 0.465328929 0.517936901 0.593993852 0.596726988 0.617350622 0.635614485 0.678286276 0.697490558 0.748692589 0.757490286 0.761350855 0.775506931 0.777461343 0.780274184 0.787075316 0.788373187 0.803849004 0.811875318 0.820068265 0.844102392 0.848056291 0.851923116 0.857666760 0.869922363 0.875308268 0.895984476 0.901082367 0.912323904 0.915066273 0.919302535 0.966489437 0.978064873 0.988981668 1.008189063 1.037909243 1.381445614 1.531432683</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">113</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.50732455" y3="0.48944037" z3="1.92549123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7144237" y3="-0.24691247" z3="1.69187339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.06743372" y3="1.25098088" z3="2.59358149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.79142053" y3="0.99287601" z3="0.98309794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70861807" y3="-0.19024295" z3="2.58284525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18654111" y3="-0.87012604" z3="1.85014799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.46535301" y3="0.57837901" z3="2.83196132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37147963" y3="-0.97388074" z3="3.85309094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.69884781" y3="-1.81770473" z3="3.60139263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.28639512" y3="-1.43811248" z3="4.25441342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74666634" y3="-0.12643591" z3="4.95551471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23353997" y3="0.87091213" z3="5.02001946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68294141" y3="0.08285379" z3="4.73932814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85612079" y3="-0.73420752" z3="6.35926909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10527355" y3="-0.56306367" z3="8.76882957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09420913" y3="-0.87778552" z3="9.1555538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73179705" y3="0.2121864" z3="9.46978176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18513287" y3="-1.79378549" z3="8.84159803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62121568" y3="-2.57017887" z3="8.18013485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20357525" y3="-2.200972" z3="9.87351721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25700416" y3="-1.50835323" z3="8.41930038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71157759" y3="-0.78046483" z3="9.12407516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23470718" y3="-1.01049298" z3="7.43300502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15470712" y3="-2.74557926" z3="8.32250729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1453394" y3="-2.44616981" z3="7.92068584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71929862" y3="-3.44467927" z3="7.57975809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35770178" y3="-3.48445431" z3="9.6454039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75493837" y3="-2.80267338" z3="10.42125017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4079063" y3="-3.90146935" z3="10.02587051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07013451" y3="-4.32380463" z3="9.53344977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54111731" y3="-1.76248582" z3="6.54647719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26454451" y3="0.03068925" z3="7.39278946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53137134" y3="0.78600895" z3="7.08648874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.26746976" y3="0.32466769" z3="5.80778721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.47997415" y3="0.80491112" z3="5.20268033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.23456754" y3="0.43907159" z3="5.27753142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02082543" y3="-0.74669875" z3="5.88100428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32014565" y3="0.95550966" z3="7.19693633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48550655" y3="2.04090328" z3="7.10113829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19126827" y3="0.54920794" z3="7.75176771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0595727" y3="0.7066331" z3="8.03126117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8136524" y3="-0.3698896" z3="7.99082562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26567848" y3="0.94322817" z3="9.09125946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8557893" y3="1.56612643" z3="7.59478238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90420983" y3="2.27981325" z3="6.58282681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23328129" y3="1.89668083" z3="8.46558351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5073,.4894,1.9255;-1.7144,-.2469,1.6919;-2.0674,1.251,2.5936;-2.7914,.9929,.9831;-3.7086,-.1902,2.5828;-4.1865,-.8701,1.8501;-4.4654,.5784,2.832;-3.3715,-.9739,3.8531;-2.6988,-1.8177,3.6014;-4.2864,-1.4381,4.2544;-2.7467,-.1264,4.9555;-3.2335,.8709,5.02;-1.6829,.0829,4.7393;-2.8561,-.7342,6.3593;-2.1053,-.5631,8.7688;-3.0942,-.8778,9.1556;-1.7318,.2122,9.4698;-1.1851,-1.7938,8.8416;-1.6212,-2.5702,8.1801;-1.2036,-2.201,9.8735;.257,-1.5084,8.4193;.7116,-.7805,9.1241;.2347,-1.0105,7.433;1.1547,-2.7456,8.3225;2.1453,-2.4462,7.9207;.7193,-3.4447,7.5798;1.3577,-3.4845,9.6454;1.7549,-2.8027,10.4213;.4079,-3.9015,10.0259;2.0701,-4.3238,9.5334;-3.5411,-1.7625,6.5465;-2.2645,.0307,7.3928;-1.5314,.786,7.0865;-6.2675,.3247,5.8078;-5.48,.8049,5.2027;-7.2346,.4391,5.2775;-6.0208,-.7467,5.881;-6.3201,.9555,7.1969;-6.4855,2.0409,7.1011;-7.1913,.5492,7.7518;-5.0596,.7066,8.0313;-4.8137,-.3699,7.9908;-5.2657,.9432,9.0913;-3.8558,1.5661,7.5948;-3.9042,2.2798,6.5828;-3.2333,1.8967,8.4656;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722623383283</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">0.005609439210 0.001226688698 0.028316235630 0.008513120890</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="132">-0.041131356 -0.003670611 0.000293227 0.000616343 0.000766611 0.001493722 0.001666264 0.002298232 0.002537012 0.002901594 0.002937795 0.005167513 0.006139551 0.006987170 0.008590611 0.008943557 0.010399818 0.011802098 0.012634894 0.013799936 0.015632465 0.016967867 0.018940311 0.020351967 0.023804115 0.025957152 0.026752064 0.028635934 0.032687463 0.033738494 0.035200911 0.036230394 0.038469562 0.044087869 0.046360750 0.047552177 0.048833438 0.050222980 0.051186865 0.051737114 0.052676038 0.056293097 0.057673103 0.058065686 0.058919592 0.061289978 0.066572198 0.068924734 0.070151591 0.072992661 0.076420098 0.077770460 0.077900242 0.079956282 0.081719992 0.084716580 0.088804356 0.092031117 0.098832912 0.102128825 0.104715234 0.109423663 0.111082507 0.112419022 0.113705089 0.121952628 0.128563225 0.132658716 0.137892123 0.141066197 0.141847880 0.147432051 0.148563003 0.154603539 0.161650588 0.165875878 0.171270603 0.175578814 0.179244515 0.188377790 0.198963165 0.208565398 0.215771757 0.218640860 0.229740800 0.241529776 0.257635374 0.263886472 0.276867690 0.303288422 0.311858187 0.324502854 0.360629274 0.418346898 0.431176927 0.465359817 0.518026054 0.594013103 0.596723793 0.617985810 0.635801509 0.678303385 0.697604291 0.748697345 0.757555919 0.761356399 0.775543478 0.777461520 0.780281157 0.787398696 0.789834132 0.803850255 0.812091276 0.820407762 0.844114206 0.848127275 0.851930849 0.857721556 0.870090856 0.876976728 0.896025289 0.901149494 0.912324163 0.915073920 0.919824124 0.968003141 0.978068043 0.989176525 1.010052005 1.038213309 1.381551956 1.531432754</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">114</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51288112" y3="0.49583989" z3="1.92969257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70266949" y3="-0.22547701" z3="1.70885978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.09574996" y3="1.27043094" z3="2.59749433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.79786007" y3="0.98731506" z3="0.98090677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70654419" y3="-0.20435424" z3="2.57987046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.1670238" y3="-0.89459978" z3="1.84535055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.47899321" y3="0.55087191" z3="2.82191416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36346705" y3="-0.97970722" z3="3.85424328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.68119959" y3="-1.81715653" z3="3.6069197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.2745129" y3="-1.45295242" z3="4.2562137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74830135" y3="-0.12292728" z3="4.95514525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2448558" y3="0.87019585" z3="5.01820697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68641748" y3="0.0969558" z3="4.73963413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85425842" y3="-0.72861579" z3="6.35949261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1029716" y3="-0.55413447" z3="8.76684576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09091278" y3="-0.86371855" z3="9.15809594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72067088" y3="0.22056781" z3="9.46562189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18738278" y3="-1.78820802" z3="8.83690676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61400746" y3="-2.55658591" z3="8.17378167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20509291" y3="-2.19850726" z3="9.86600914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25336011" y3="-1.5077316" z3="8.41911161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71015262" y3="-0.7837739" z3="9.12453065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2336819" y3="-1.00825021" z3="7.43404643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14573102" y3="-2.7490033" z3="8.32137067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13397968" y3="-2.45063694" z3="7.92841401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71451331" y3="-3.44077142" z3="7.57592692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34471105" y3="-3.49301997" z3="9.64161884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74130678" y3="-2.81613693" z3="10.41981129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.39586565" y3="-3.90845521" z3="10.01644386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05514773" y3="-4.33094005" z3="9.53147896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53617114" y3="-1.75795395" z3="6.54940242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26711068" y3="0.04112887" z3="7.39208806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5319035" y3="0.79365448" z3="7.08342943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.26739042" y3="0.32283218" z3="5.80936918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48701358" y3="0.81802347" z3="5.21567539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.2372481" y3="0.42671562" z3="5.28738335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00603892" y3="-0.7492345" z3="5.87798143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.31366586" y3="0.95204796" z3="7.20060074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48097812" y3="2.04309688" z3="7.10321598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17808531" y3="0.53675675" z3="7.75033413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05206239" y3="0.70622015" z3="8.02933947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.80679048" y3="-0.37120937" z3="7.98814003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.2591056" y3="0.94313935" z3="9.0933594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.84895995" y3="1.56539006" z3="7.59451504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.903454" y3="2.2814514" z3="6.58246182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23066776" y3="1.90188366" z3="8.46663372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5129,.4958,1.9297;-1.7027,-.2255,1.7089;-2.0957,1.2704,2.5975;-2.7979,.9873,.9809;-3.7065,-.2044,2.5799;-4.167,-.8946,1.8454;-4.479,.5509,2.8219;-3.3635,-.9797,3.8542;-2.6812,-1.8172,3.6069;-4.2745,-1.453,4.2562;-2.7483,-.1229,4.9551;-3.2449,.8702,5.0182;-1.6864,.097,4.7396;-2.8543,-.7286,6.3595;-2.103,-.5541,8.7668;-3.0909,-.8637,9.1581;-1.7207,.2206,9.4656;-1.1874,-1.7882,8.8369;-1.614,-2.5566,8.1738;-1.2051,-2.1985,9.866;.2534,-1.5077,8.4191;.7102,-.7838,9.1245;.2337,-1.0083,7.434;1.1457,-2.749,8.3214;2.134,-2.4506,7.9284;.7145,-3.4408,7.5759;1.3447,-3.493,9.6416;1.7413,-2.8161,10.4198;.3959,-3.9085,10.0164;2.0551,-4.3309,9.5315;-3.5362,-1.758,6.5494;-2.2671,.0411,7.3921;-1.5319,.7937,7.0834;-6.2674,.3228,5.8094;-5.487,.818,5.2157;-7.2372,.4267,5.2874;-6.006,-.7492,5.878;-6.3137,.952,7.2006;-6.481,2.0431,7.1032;-7.1781,.5368,7.7503;-5.0521,.7062,8.0293;-4.8068,-.3712,7.9881;-5.2591,.9431,9.0934;-3.849,1.5654,7.5945;-3.9035,2.2815,6.5825;-3.2307,1.9019,8.4666;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722618315826</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">0.005925845283 0.001192598525 0.028853487493 0.008510939787</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="132">-0.041132181 -0.002783073 0.000302657 0.000627168 0.000761230 0.001494475 0.001674197 0.002303565 0.002539275 0.002864113 0.002941482 0.005207251 0.006138892 0.006990410 0.008591271 0.009081663 0.010404739 0.011844878 0.012841006 0.013881472 0.015833616 0.017054550 0.018999031 0.020333679 0.023786166 0.025974872 0.026814471 0.028741451 0.032694614 0.033740308 0.035291134 0.036236913 0.038544224 0.044153715 0.046360930 0.047550046 0.048957851 0.050234474 0.051211142 0.051736328 0.052675536 0.056335901 0.057957979 0.058212101 0.058982252 0.061691096 0.067047635 0.068929303 0.070169517 0.073207340 0.076432613 0.077858373 0.077964029 0.080112117 0.081718125 0.086079725 0.088810792 0.092030166 0.098832390 0.102370697 0.105882666 0.109495888 0.111224693 0.112458500 0.113744370 0.122206853 0.128571488 0.132746744 0.138285733 0.141131723 0.142449829 0.147442452 0.148920614 0.154726989 0.161645245 0.166216087 0.171314768 0.175632048 0.179254809 0.188374543 0.198995483 0.208555422 0.215771330 0.219459293 0.230259787 0.241768162 0.257707454 0.263964521 0.276996972 0.303300851 0.312050201 0.324504942 0.360686569 0.418447543 0.431192497 0.465539454 0.518375228 0.594016755 0.596826260 0.618422313 0.636097456 0.678396355 0.697806951 0.748754210 0.758021998 0.761589619 0.775661318 0.777475783 0.780294775 0.787465804 0.791308002 0.803852251 0.812091767 0.820858605 0.844129151 0.848141938 0.852040114 0.857716772 0.870207370 0.879957898 0.896260325 0.901157508 0.912333154 0.915071911 0.920955680 0.968531218 0.978154269 0.989649680 1.011302688 1.038727650 1.381719888 1.531505297</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">115</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51634967" y3="0.5006437" z3="1.93220938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68914303" y3="-0.20509067" z3="1.72352235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.12162145" y3="1.28772783" z3="2.59889041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.80224849" y3="0.9804361" z3="0.97759857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70132313" y3="-0.21961973" z3="2.57626625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.14433832" y3="-0.92038159" z3="1.84099405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.48905953" y3="0.52201842" z3="2.81050579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35274709" y3="-0.98522674" z3="3.85503536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.6593028" y3="-1.81534367" z3="3.6132958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25932495" y3="-1.46753095" z3="4.25523544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75107676" y3="-0.11766823" z3="4.95507751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25925137" y3="0.86986244" z3="5.01683466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6916841" y3="0.11612264" z3="4.74141918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85286982" y3="-0.72207673" z3="6.35986852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09835836" y3="-0.54240989" z3="8.76757479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0846855" y3="-0.84943184" z3="9.16200752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71465965" y3="0.23013147" z3="9.46357879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18671271" y3="-1.78013875" z3="8.83450861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63225941" y3="-2.55155144" z3="8.17135871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20663222" y3="-2.19045604" z3="9.86405837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25633569" y3="-1.50673805" z3="8.41557844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7151654" y3="-0.78691516" z3="9.12355027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23917866" y3="-1.00443727" z3="7.43223265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14273219" y3="-2.75114959" z3="8.3184478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13633353" y3="-2.45945712" z3="7.92524876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70530411" y3="-3.44017133" z3="7.57044971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3335261" y3="-3.49993134" z3="9.6372278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73872564" y3="-2.82677321" z3="10.41729044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.37658643" y3="-3.90539245" z3="10.01432749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03601945" y3="-4.34753022" z3="9.52372039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53010527" y3="-1.75343156" z3="6.5515782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26820943" y3="0.05275387" z3="7.39261859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53120553" y3="0.80238392" z3="7.08092287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.26567853" y3="0.32244313" z3="5.81212832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49018007" y3="0.81962321" z3="5.20622253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.23658886" y3="0.42644204" z3="5.29043835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00830936" y3="-0.74718103" z3="5.87876738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.31267549" y3="0.94818136" z3="7.203295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48236889" y3="2.03532378" z3="7.11191258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1797456" y3="0.5337206" z3="7.75885754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04823818" y3="0.70333205" z3="8.03277535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79824723" y3="-0.37322211" z3="7.98770636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25433799" y3="0.93626193" z3="9.09615645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.84383922" y3="1.56388043" z3="7.59757691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90172972" y3="2.28317584" z3="6.5879488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22876827" y3="1.9052482" z3="8.47106918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5163,.5006,1.9322;-1.6891,-.2051,1.7235;-2.1216,1.2877,2.5989;-2.8022,.9804,.9776;-3.7013,-.2196,2.5763;-4.1443,-.9204,1.841;-4.4891,.522,2.8105;-3.3527,-.9852,3.855;-2.6593,-1.8153,3.6133;-4.2593,-1.4675,4.2552;-2.7511,-.1177,4.9551;-3.2593,.8699,5.0168;-1.6917,.1161,4.7414;-2.8529,-.7221,6.3599;-2.0984,-.5424,8.7676;-3.0847,-.8494,9.162;-1.7147,.2301,9.4636;-1.1867,-1.7801,8.8345;-1.6323,-2.5516,8.1714;-1.2066,-2.1905,9.8641;.2563,-1.5067,8.4156;.7152,-.7869,9.1236;.2392,-1.0044,7.4322;1.1427,-2.7511,8.3184;2.1363,-2.4595,7.9252;.7053,-3.4402,7.5704;1.3335,-3.4999,9.6372;1.7387,-2.8268,10.4173;.3766,-3.9054,10.0143;2.036,-4.3475,9.5237;-3.5301,-1.7534,6.5516;-2.2682,.0528,7.3926;-1.5312,.8024,7.0809;-6.2657,.3224,5.8121;-5.4902,.8196,5.2062;-7.2366,.4264,5.2904;-6.0083,-.7472,5.8788;-6.3127,.9482,7.2033;-6.4824,2.0353,7.1119;-7.1797,.5337,7.7589;-5.0482,.7033,8.0328;-4.7982,-.3732,7.9877;-5.2543,.9363,9.0962;-3.8438,1.5639,7.5976;-3.9017,2.2832,6.5879;-3.2288,1.9052,8.4711;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722615645296</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">0.004387789784 0.001068838510 0.024128789010 0.008510745480</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="132">-0.041136617 -0.002853084 0.000313959 0.000626747 0.000760397 0.001498679 0.001687301 0.002366765 0.002544544 0.002832971 0.002972326 0.005337193 0.006138461 0.006992003 0.008592330 0.009219111 0.010541675 0.011864079 0.012980376 0.013921320 0.015864245 0.017056306 0.019055200 0.020348373 0.023837262 0.025990912 0.026857298 0.028771492 0.032827702 0.033744651 0.035344956 0.036235510 0.038774134 0.044279426 0.046361360 0.047568931 0.049377524 0.050250990 0.051316497 0.051736201 0.052675358 0.056389427 0.058004641 0.058445888 0.059249045 0.061962819 0.067429943 0.068933232 0.070216344 0.073410159 0.076428112 0.077900395 0.077955400 0.080191641 0.081728880 0.086295075 0.088832278 0.092041814 0.098832223 0.102486226 0.106053443 0.109541703 0.111250442 0.112536856 0.113922390 0.122480393 0.128570154 0.132954556 0.138557955 0.141128990 0.143058788 0.147443664 0.149487422 0.154759234 0.161650169 0.166210572 0.171312248 0.175629102 0.179345443 0.188384183 0.198996168 0.208556453 0.215936210 0.219646849 0.230425369 0.241743633 0.257694003 0.264054140 0.277055958 0.303303370 0.312213868 0.324584545 0.360685996 0.418691470 0.431245579 0.465961177 0.519248655 0.594061486 0.596927763 0.618771705 0.636555975 0.678563293 0.697803427 0.748867365 0.759064080 0.762146378 0.775676094 0.777476463 0.780295127 0.787524171 0.792283660 0.803852408 0.812094861 0.821035599 0.844313229 0.848217358 0.852050325 0.857747934 0.870409223 0.881664599 0.896417633 0.901194583 0.912339583 0.915070175 0.922268536 0.968529489 0.978183372 0.989650470 1.012228598 1.038760184 1.381836266 1.531557982</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">116</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.5162943" y3="0.50405084" z3="1.9331996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.67669562" y3="-0.18910324" z3="1.73330011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.13886561" y3="1.30025985" z3="2.59848613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.80339518" y3="0.97450952" z3="0.97428144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69373182" y3="-0.23229098" z3="2.57286944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.1214169" y3="-0.9420891" z3="1.83702513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.49420865" y3="0.49788963" z3="2.80080572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.34098527" y3="-0.98981759" z3="3.85523523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.63650592" y3="-1.81266979" z3="3.61817779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.24355844" y3="-1.48212067" z3="4.25379503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75291896" y3="-0.11327826" z3="4.95539175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.27287355" y3="0.86852166" z3="5.01622705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6959163" y3="0.1331815" z3="4.74407459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85115682" y3="-0.71706972" z3="6.36013717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09579817" y3="-0.53109227" z3="8.76836623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08260467" y3="-0.8310712" z3="9.17470052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6997333" y3="0.24632431" z3="9.45836144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18939488" y3="-1.77092405" z3="8.83881837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62069492" y3="-2.53943766" z3="8.18071148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20884378" y3="-2.17599991" z3="9.87133256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25625477" y3="-1.50546901" z3="8.41329021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.73000021" y3="-0.78309406" z3="9.11660024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24122154" y3="-1.00898425" z3="7.42535575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13407714" y3="-2.75899752" z3="8.31186554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.12845139" y3="-2.47197623" z3="7.91882826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.69453908" y3="-3.44516493" z3="7.56377439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.32168139" y3="-3.50891324" z3="9.63120798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7258958" y3="-2.84052719" z3="10.41306287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.36838222" y3="-3.91564586" z3="10.00399562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02193923" y3="-4.35488979" z3="9.51672598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52292512" y3="-1.7510992" z3="6.55338799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27152383" y3="0.06261075" z3="7.39279618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53455311" y3="0.81156894" z3="7.0795978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.26739362" y3="0.3260423" z3="5.81475444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49281264" y3="0.8272241" z3="5.21435684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.23984267" y3="0.42612809" z3="5.29577622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99814708" y3="-0.74493396" z3="5.87498177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.31472109" y3="0.94649785" z3="7.21135107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48854518" y3="2.03488064" z3="7.12265971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17677123" y3="0.52495682" z3="7.76286244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04870622" y3="0.69953831" z3="8.03590887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.80416872" y3="-0.37705583" z3="7.98781161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25120215" y3="0.9287119" z3="9.0997318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.84486368" y3="1.56119253" z3="7.59599677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90813785" y3="2.28071645" z3="6.58442954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23650432" y3="1.90936574" z3="8.47148154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5163,.5041,1.9332;-1.6767,-.1891,1.7333;-2.1389,1.3003,2.5985;-2.8034,.9745,.9743;-3.6937,-.2323,2.5729;-4.1214,-.9421,1.837;-4.4942,.4979,2.8008;-3.341,-.9898,3.8552;-2.6365,-1.8127,3.6182;-4.2436,-1.4821,4.2538;-2.7529,-.1133,4.9554;-3.2729,.8685,5.0162;-1.6959,.1332,4.7441;-2.8512,-.7171,6.3601;-2.0958,-.5311,8.7684;-3.0826,-.8311,9.1747;-1.6997,.2463,9.4584;-1.1894,-1.7709,8.8388;-1.6207,-2.5394,8.1807;-1.2088,-2.176,9.8713;.2563,-1.5055,8.4133;.73,-.7831,9.1166;.2412,-1.009,7.4254;1.1341,-2.759,8.3119;2.1285,-2.472,7.9188;.6945,-3.4452,7.5638;1.3217,-3.5089,9.6312;1.7259,-2.8405,10.4131;.3684,-3.9156,10.004;2.0219,-4.3549,9.5167;-3.5229,-1.7511,6.5534;-2.2715,.0626,7.3928;-1.5346,.8116,7.0796;-6.2674,.326,5.8148;-5.4928,.8272,5.2144;-7.2398,.4261,5.2958;-5.9981,-.7449,5.875;-6.3147,.9465,7.2114;-6.4885,2.0349,7.1227;-7.1768,.525,7.7629;-5.0487,.6995,8.0359;-4.8042,-.3771,7.9878;-5.2512,.9287,9.0997;-3.8449,1.5612,7.596;-3.9081,2.2807,6.5844;-3.2365,1.9094,8.4715;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722572644514</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">0.006537454057 0.001335262802 0.021706974690 0.008511468594</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="132">-0.041194982 -0.004325889 0.000315660 0.000670379 0.000778039 0.001516293 0.001689359 0.002343846 0.002593827 0.002818847 0.003009088 0.005499573 0.006157333 0.007033848 0.008601806 0.009192199 0.010583376 0.011882916 0.012982565 0.014265116 0.015858163 0.017060909 0.019129474 0.020417289 0.023945786 0.026002891 0.026865113 0.028785150 0.033239500 0.033755432 0.035507008 0.036237429 0.039332232 0.044405049 0.046361936 0.047568467 0.050015125 0.050529056 0.051443017 0.051737889 0.052675393 0.056614058 0.058015784 0.058644369 0.060053517 0.062003004 0.067538474 0.068945234 0.070253397 0.073621121 0.076426165 0.077897536 0.078089644 0.080202068 0.081724727 0.086288770 0.088926622 0.092063092 0.098832796 0.102544659 0.106071571 0.109554819 0.111266645 0.112570026 0.114412299 0.122733468 0.128569993 0.133271983 0.138687797 0.141233998 0.143810273 0.147442050 0.150113265 0.154776259 0.161734406 0.166265064 0.171325057 0.175694868 0.179523582 0.188602105 0.199081928 0.208625282 0.215921895 0.219854515 0.230418495 0.241889861 0.257694443 0.264077453 0.277234178 0.303516522 0.312282882 0.324865834 0.360704381 0.418856687 0.431498480 0.466921198 0.520739661 0.594131460 0.597144568 0.619774744 0.637559575 0.678912098 0.697811453 0.749369220 0.759825461 0.764596937 0.775676530 0.777616940 0.780295435 0.787524049 0.793319570 0.803852446 0.812173859 0.821058314 0.844368233 0.848284650 0.852133821 0.857742774 0.870582081 0.882603189 0.896583809 0.901205371 0.912384685 0.915072190 0.922872470 0.968527364 0.978232761 0.989716110 1.012449215 1.038759775 1.381961234 1.531562096</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">117</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.5164328" y3="0.50411859" z3="1.93472607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66753822" y3="-0.17854928" z3="1.74020212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.15190368" y3="1.30759581" z3="2.59803927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.8063293" y3="0.96736265" z3="0.97303977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68635594" y3="-0.24439233" z3="2.57345793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.10361161" y3="-0.96042789" z3="1.83843116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.49526431" y3="0.47682999" z3="2.79703712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32837134" y3="-0.99438318" z3="3.85909934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61479894" y3="-1.81018391" z3="3.62613293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22671602" y3="-1.49486713" z3="4.25687182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75208555" y3="-0.10861804" z3="4.95825009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.28306144" y3="0.86763439" z3="5.01623332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69772649" y3="0.15002623" z3="4.74829607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84607641" y3="-0.70952573" z3="6.36457802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0858949" y3="-0.51526315" z3="8.77171913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06858572" y3="-0.81317869" z3="9.17824658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69124113" y3="0.25814635" z3="9.45831484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18269597" y3="-1.76105039" z3="8.8379869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64109992" y3="-2.53600793" z3="8.18410781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20075441" y3="-2.16157263" z3="9.87204744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26015661" y3="-1.5049129" z3="8.41039577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72204939" y3="-0.79248549" z3="9.11482827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24375332" y3="-1.00358377" z3="7.42670769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13039982" y3="-2.76003651" z3="8.30855255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.12673555" y3="-2.47831065" z3="7.91857435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.68505113" y3="-3.43920003" z3="7.55583702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31143094" y3="-3.52133297" z3="9.62147397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.72128099" y3="-2.86014069" z3="10.40762881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.35048031" y3="-3.92015966" z3="9.99243337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00470598" y3="-4.37538098" z3="9.50297311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51323183" y3="-1.74591425" z3="6.56070432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26932499" y3="0.0762736" z3="7.39563675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53473353" y3="0.82605515" z3="7.07802294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27176267" y3="0.32505899" z3="5.81687455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50609102" y3="0.83908982" z3="5.21645653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24763404" y3="0.41751358" z3="5.30391031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99755054" y3="-0.74285877" z3="5.86935879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.31532466" y3="0.94002728" z3="7.21308754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49397153" y3="2.02786464" z3="7.12803966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17480208" y3="0.5131307" z3="7.76757996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04643286" y3="0.6963294" z3="8.03376975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.80057404" y3="-0.38237403" z3="7.98430905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.24760535" y3="0.92713262" z3="9.10111756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.84666855" y3="1.56328359" z3="7.59297671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91405858" y3="2.28166827" z3="6.58078472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24370246" y3="1.92002554" z3="8.46903645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5164,.5041,1.9347;-1.6675,-.1785,1.7402;-2.1519,1.3076,2.598;-2.8063,.9674,.973;-3.6864,-.2444,2.5735;-4.1036,-.9604,1.8384;-4.4953,.4768,2.797;-3.3284,-.9944,3.8591;-2.6148,-1.8102,3.6261;-4.2267,-1.4949,4.2569;-2.7521,-.1086,4.9583;-3.2831,.8676,5.0162;-1.6977,.15,4.7483;-2.8461,-.7095,6.3646;-2.0859,-.5153,8.7717;-3.0686,-.8132,9.1782;-1.6912,.2581,9.4583;-1.1827,-1.7611,8.838;-1.6411,-2.536,8.1841;-1.2008,-2.1616,9.872;.2602,-1.5049,8.4104;.722,-.7925,9.1148;.2438,-1.0036,7.4267;1.1304,-2.76,8.3086;2.1267,-2.4783,7.9186;.6851,-3.4392,7.5558;1.3114,-3.5213,9.6215;1.7213,-2.8601,10.4076;.3505,-3.9202,9.9924;2.0047,-4.3754,9.503;-3.5132,-1.7459,6.5607;-2.2693,.0763,7.3956;-1.5347,.8261,7.078;-6.2718,.3251,5.8169;-5.5061,.8391,5.2165;-7.2476,.4175,5.3039;-5.9976,-.7429,5.8694;-6.3153,.94,7.2131;-6.494,2.0279,7.128;-7.1748,.5131,7.7676;-5.0464,.6963,8.0338;-4.8006,-.3824,7.9843;-5.2476,.9271,9.1011;-3.8467,1.5633,7.593;-3.9141,2.2817,6.5808;-3.2437,1.92,8.469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722523017333</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">0.006922363272 0.001617720585 0.027096350823 0.008511731397</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="132">-0.041129395 -0.006073409 0.000338635 0.000685534 0.000772580 0.001524144 0.001700369 0.002326698 0.002590967 0.002812740 0.003027553 0.005498543 0.006152431 0.007021429 0.008602662 0.009391854 0.010594845 0.011884094 0.013042050 0.014428973 0.015870238 0.017158040 0.019180785 0.020407383 0.023976415 0.026029158 0.026866886 0.028872169 0.033520313 0.033775943 0.035773017 0.036241271 0.040171410 0.044396655 0.046377578 0.047642720 0.050024114 0.051258270 0.051728886 0.051822739 0.052678625 0.057157791 0.058039052 0.058925486 0.061744962 0.062502408 0.067530501 0.068967780 0.070289256 0.073746863 0.076447277 0.077908027 0.078259104 0.080227327 0.081729028 0.086460397 0.089003176 0.092220744 0.098832504 0.102623453 0.106073702 0.109559080 0.111408615 0.112573937 0.115505053 0.122955026 0.128569600 0.133551939 0.138734673 0.141517247 0.143994817 0.147658967 0.150555930 0.154774525 0.161824310 0.166462626 0.171338503 0.175690422 0.179732900 0.189037112 0.199124930 0.208627548 0.216160729 0.219962889 0.230428398 0.242000676 0.257681029 0.264106658 0.277579610 0.304265823 0.312382542 0.325546356 0.360772759 0.418938925 0.431643230 0.468122844 0.523199095 0.594208304 0.597380501 0.621636055 0.640797434 0.680482338 0.697814454 0.749757095 0.759984612 0.767626640 0.775703115 0.778373945 0.780329422 0.787576049 0.795750427 0.803859572 0.812473468 0.821057785 0.844370510 0.848308088 0.852152444 0.857742350 0.870915982 0.883203097 0.896672013 0.901204752 0.912439450 0.915070388 0.923071629 0.968686619 0.978234049 0.989911945 1.012451828 1.038882752 1.381959730 1.531565285</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">118</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51479914" y3="0.5023093" z3="1.93583442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65867236" y3="-0.17233226" z3="1.74361638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.15861441" y3="1.31089326" z3="2.59722465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.80815718" y3="0.96029505" z3="0.97279255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67831502" y3="-0.25533304" z3="2.57535923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.08849069" y3="-0.97726654" z3="1.84216231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.49448548" y3="0.45890363" z3="2.79637033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31532584" y3="-0.99825919" z3="3.86345484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59368857" y3="-1.80788868" z3="3.63395465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20953202" y3="-1.50587078" z3="4.26133582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74911942" y3="-0.10428504" z3="4.96101717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.28914068" y3="0.86706741" z3="5.0167345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69707116" y3="0.16423286" z3="4.75221852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8406904" y3="-0.70321291" z3="6.36768067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08463858" y3="-0.50444255" z3="8.77417849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06983732" y3="-0.793522" z3="9.19188347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67484959" y3="0.27317093" z3="9.45630545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18799282" y3="-1.75158878" z3="8.84239715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63168123" y3="-2.51462407" z3="8.1874378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20141802" y3="-2.15666365" z3="9.87256808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25624971" y3="-1.50223852" z3="8.41337595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.74914574" y3="-0.79145305" z3="9.1211589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2415333" y3="-0.99651288" z3="7.4314864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11997062" y3="-2.76446509" z3="8.29957092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11891582" y3="-2.48677943" z3="7.91074027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.67317986" y3="-3.43574322" z3="7.54349804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.29871372" y3="-3.53281515" z3="9.60950192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71785237" y3="-2.87883517" z3="10.39915468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.33655213" y3="-3.9270301" z3="9.98056037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.98569195" y3="-4.390435" z3="9.48322944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50322718" y3="-1.74225817" z3="6.56490052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26899651" y3="0.08655287" z3="7.39829722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53543578" y3="0.83708541" z3="7.08116129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27829453" y3="0.32311499" z3="5.81748835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51819065" y3="0.839063" z3="5.20749659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25556274" y3="0.41460823" z3="5.30513764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00422413" y3="-0.74556306" z3="5.86963268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3207587" y3="0.93556381" z3="7.21622665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50438129" y3="2.0206419" z3="7.13491437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17649307" y3="0.50350534" z3="7.77267803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04672784" y3="0.69615127" z3="8.03462274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79267427" y3="-0.37939158" z3="7.9791395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.24508136" y3="0.92007725" z3="9.09784326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.84848914" y3="1.56567059" z3="7.59332299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91907291" y3="2.28166945" z3="6.5794745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24764399" y3="1.92868957" z3="8.46874857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5148,.5023,1.9358;-1.6587,-.1723,1.7436;-2.1586,1.3109,2.5972;-2.8082,.9603,.9728;-3.6783,-.2553,2.5754;-4.0885,-.9773,1.8422;-4.4945,.4589,2.7964;-3.3153,-.9983,3.8635;-2.5937,-1.8079,3.634;-4.2095,-1.5059,4.2613;-2.7491,-.1043,4.961;-3.2891,.8671,5.0167;-1.6971,.1642,4.7522;-2.8407,-.7032,6.3677;-2.0846,-.5044,8.7742;-3.0698,-.7935,9.1919;-1.6748,.2732,9.4563;-1.188,-1.7516,8.8424;-1.6317,-2.5146,8.1874;-1.2014,-2.1567,9.8726;.2562,-1.5022,8.4134;.7491,-.7915,9.1212;.2415,-.9965,7.4315;1.12,-2.7645,8.2996;2.1189,-2.4868,7.9107;.6732,-3.4357,7.5435;1.2987,-3.5328,9.6095;1.7179,-2.8788,10.3992;.3366,-3.927,9.9806;1.9857,-4.3904,9.4832;-3.5032,-1.7423,6.5649;-2.269,.0866,7.3983;-1.5354,.8371,7.0812;-6.2783,.3231,5.8175;-5.5182,.8391,5.2075;-7.2556,.4146,5.3051;-6.0042,-.7456,5.8696;-6.3208,.9356,7.2162;-6.5044,2.0206,7.1349;-7.1765,.5035,7.7727;-5.0467,.6962,8.0346;-4.7927,-.3794,7.9791;-5.2451,.9201,9.0978;-3.8485,1.5657,7.5933;-3.9191,2.2817,6.5795;-3.2476,1.9287,8.4687;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722489847276</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">0.007911336362 0.001762511129 0.020797126213 0.008511315517</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="132">-0.041092694 -0.005683898 0.000373531 0.000669209 0.000781520 0.001517369 0.001685524 0.002349418 0.002589546 0.002814266 0.003213825 0.005544526 0.006202729 0.007027696 0.008590496 0.009649910 0.010616303 0.011893659 0.013270092 0.014413410 0.015863221 0.017169983 0.019180897 0.020415200 0.023973299 0.026045243 0.026866827 0.028891822 0.033580147 0.033772435 0.035901311 0.036242599 0.040763266 0.044547398 0.046388820 0.047855245 0.050025638 0.051316514 0.051737664 0.052044946 0.052681390 0.057258312 0.058067357 0.059146438 0.061979641 0.065039585 0.067544950 0.068988645 0.070291559 0.073766665 0.076445482 0.078078930 0.078234642 0.080360690 0.081730417 0.086761167 0.089079960 0.092583637 0.098833094 0.102653068 0.106139293 0.109575637 0.111575666 0.112572645 0.116808397 0.122948256 0.128574466 0.133702937 0.138738681 0.141686299 0.143988997 0.148477795 0.150905637 0.154772981 0.162078421 0.166531414 0.171414432 0.175705176 0.179766840 0.189474384 0.199123942 0.208666086 0.216329444 0.220213417 0.230455613 0.242083835 0.257675849 0.264161333 0.278485050 0.305487132 0.313034012 0.326478943 0.361224419 0.419080405 0.431975497 0.468657370 0.524924215 0.594210641 0.597694241 0.623458004 0.645704717 0.684050474 0.697974408 0.750251604 0.759986524 0.768851549 0.775726539 0.779435000 0.780543767 0.787582522 0.799888960 0.803864373 0.813384470 0.821176919 0.844399539 0.848387973 0.852232079 0.857738929 0.871341419 0.883206255 0.896671677 0.901208403 0.912512542 0.915068213 0.923176666 0.968759891 0.978250263 0.990135791 1.012629175 1.039984964 1.381960917 1.531566416</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">119</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51029157" y3="0.4989677" z3="1.93700485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65227388" y3="-0.17218796" z3="1.74527336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.15709851" y3="1.31000765" z3="2.59671081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.80633726" y3="0.95372705" z3="0.97356933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66978476" y3="-0.26303173" z3="2.57856666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.07546885" y3="-0.98991301" z3="1.84735532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.48989536" y3="0.44729518" z3="2.79733356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30272003" y3="-1.00037904" z3="3.86862938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57514005" y3="-1.80538419" z3="3.64114494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19345202" y3="-1.51360626" z3="4.26774891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74370196" y3="-0.10040637" z3="4.96483417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.83289238" y3="-0.69779404" z3="6.3727931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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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">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.74513617" y3="-0.79690278" z3="9.11541974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</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">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11389043" y3="-2.49375734" z3="7.89928606">
                           <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="a27" x3="1.28962611" y3="-3.54492526" z3="9.59454949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        <atom elementType="H" id="a30" x3="1.97281576" y3="-4.40284684" z3="9.46326765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26185606" y3="0.09375247" z3="7.40116788">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53496438" y3="0.85000001" z3="7.08253456">
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                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28553906" y3="0.32093295" z3="5.81814987">
                           <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="a36" x3="-7.2645453" y3="0.40808954" z3="5.3103608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0004943" y3="-0.74597151" z3="5.86339529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32659272" y3="0.92912903" z3="7.21929367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51817284" y3="2.01669811" z3="7.13768375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17775334" y3="0.49126274" z3="7.77729207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0499482" y3="0.69362649" z3="8.03107038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79430401" y3="-0.38017255" z3="7.97425781">
                           <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="a44" x3="-3.85919078" y3="1.57233242" z3="7.58996841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93103093" y3="2.2846248" z3="6.57426395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25829367" y3="1.93562655" z3="8.46457603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5103,.499,1.937;-1.6523,-.1722,1.7453;-2.1571,1.31,2.5967;-2.8063,.9537,.9736;-3.6698,-.263,2.5786;-4.0755,-.9899,1.8474;-4.4899,.4473,2.7973;-3.3027,-1.0004,3.8686;-2.5751,-1.8054,3.6411;-4.1935,-1.5136,4.2677;-2.7437,-.1004,4.9648;-3.2912,.867,5.0172;-1.6934,.175,4.7563;-2.8329,-.6978,6.3728;-2.0749,-.4883,8.7814;-3.0573,-.7745,9.2018;-1.6676,.2885,9.4576;-1.1817,-1.74,8.8512;-1.6464,-2.5114,8.203;-1.1987,-2.1362,9.8878;.2634,-1.4992,8.4111;.7451,-.7969,9.1154;.2452,-.9927,7.4289;1.1151,-2.7672,8.2901;2.1139,-2.4938,7.8993;.6575,-3.4324,7.531;1.2896,-3.5449,9.5945;1.7069,-2.8996,10.3876;.3284,-3.9394,9.9612;1.9728,-4.4028,9.4633;-3.4936,-1.7383,6.5707;-2.2619,.0938,7.4012;-1.535,.85,7.0825;-6.2855,.3209,5.8181;-5.5258,.84,5.2145;-7.2645,.4081,5.3104;-6.0005,-.746,5.8634;-6.3266,.9291,7.2193;-6.5182,2.0167,7.1377;-7.1778,.4913,7.7773;-5.0499,.6936,8.0311;-4.7943,-.3802,7.9743;-5.2497,.9205,9.0991;-3.8592,1.5723,7.59;-3.931,2.2846,6.5743;-3.2583,1.9356,8.4646;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722527647211</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">0.005844752698 0.001260278312 0.031032913165 0.008514822840</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="132">-0.041325569 -0.003140606 0.000387237 0.000726700 0.000784069 0.001540241 0.001667770 0.002319257 0.002596392 0.002814841 0.003214521 0.005626849 0.006239861 0.007058195 0.008639676 0.009624828 0.010618800 0.011914079 0.013460131 0.014514745 0.015903886 0.017198606 0.019214597 0.020417641 0.024000435 0.026043155 0.026868188 0.028900430 0.033582911 0.033777225 0.035998380 0.036243709 0.040858586 0.044851577 0.046414895 0.048008157 0.050026334 0.051311741 0.051739904 0.052055295 0.052680731 0.057303151 0.058085318 0.059265139 0.061999141 0.066063543 0.067575051 0.069004068 0.070302170 0.073782309 0.076449995 0.078179579 0.078247121 0.080373293 0.081729867 0.086920620 0.089166093 0.092812755 0.098832966 0.102731021 0.106172853 0.109587214 0.111610742 0.112572313 0.117502567 0.123035476 0.128572920 0.133746131 0.138751303 0.141717981 0.144037192 0.148957602 0.151055343 0.154844314 0.162414014 0.166546739 0.171568667 0.175857898 0.179869261 0.189632104 0.199119613 0.208786517 0.216551762 0.220423331 0.230481378 0.242106543 0.257673344 0.264164292 0.279095460 0.306107423 0.313913977 0.327113590 0.361861200 0.419731098 0.432027272 0.468767167 0.525298197 0.594230467 0.597758676 0.624419648 0.648768150 0.687476434 0.697970528 0.750396570 0.760008366 0.768889861 0.775735213 0.779723842 0.780847522 0.787647700 0.802817487 0.803998765 0.814859182 0.821315675 0.844450273 0.848387644 0.852232934 0.857758899 0.871718156 0.883395209 0.896718452 0.901220419 0.912595048 0.915068574 0.923251672 0.968809896 0.978331099 0.990136964 1.013403402 1.040704252 1.382122732 1.531576097</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
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               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.50313319" y3="0.49043443" z3="1.93811878">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.80180685" y3="0.94594961" z3="0.97567167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66269487" y3="-0.26638176" z3="2.58510578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29420975" y3="-1.00189584" z3="3.87550995">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56606189" y3="-1.80625939" z3="3.64888679">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18389405" y3="-1.51503923" z3="4.27593854">
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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>
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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>
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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">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10247708" y3="-2.49246161" z3="7.88738993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.64350428" y3="-3.41739147" z3="7.51398148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </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="-3.48426087" y3="-1.73547053" z3="6.5793387">
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                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2554348" y3="0.10031383" z3="7.40556847">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26448217" y3="0.39807061" z3="5.31033363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00092798" y3="-0.75094273" z3="5.86582705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32994447" y3="0.92176453" z3="7.21866124">
                           <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="a40" x3="-7.18123426" y3="0.48197747" z3="7.77595623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05268586" y3="0.69275937" z3="8.03265918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.7910048" y3="-0.38135837" z3="7.9793646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25041903" y3="0.91974147" z3="9.09777267">
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                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86953952" y3="1.57857287" z3="7.58806311">
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                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9413436" y3="2.28444683" z3="6.56938353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26721735" y3="1.94522255" z3="8.45994273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5031,.4904,1.9381;-1.6479,-.1837,1.7432;-2.1439,1.3006,2.5955;-2.8018,.9459,.9757;-3.6627,-.2664,2.5851;-4.0734,-.9918,1.8565;-4.4788,.4471,2.8055;-3.2942,-1.0019,3.8755;-2.5661,-1.8063,3.6489;-4.1839,-1.515,4.2759;-2.7363,-.099,4.9698;-3.285,.8675,5.0186;-1.6862,.1766,4.7611;-2.8254,-.6931,6.3795;-2.0725,-.478,8.7866;-3.0557,-.758,9.2088;-1.656,.301,9.4601;-1.1843,-1.7324,8.858;-1.6444,-2.4996,8.213;-1.195,-2.1271,9.8939;.2558,-1.4943,8.4133;.7563,-.797,9.1206;.2343,-.9805,7.4358;1.1029,-2.7634,8.2776;2.1025,-2.4925,7.8874;.6435,-3.4174,7.514;1.2785,-3.5546,9.5737;1.7091,-2.9174,10.3712;.3104,-3.9405,9.9434;1.9537,-4.4205,9.4322;-3.4843,-1.7355,6.5793;-2.2554,.1003,7.4056;-1.5356,.8633,7.0872;-6.2845,.3131,5.8186;-5.5281,.8349,5.2111;-7.2645,.3981,5.3103;-6.0009,-.7509,5.8658;-6.3299,.9218,7.2187;-6.5274,2.0051,7.1397;-7.1812,.482,7.776;-5.0527,.6928,8.0327;-4.791,-.3814,7.9794;-5.2504,.9197,9.0978;-3.8695,1.5786,7.5881;-3.9413,2.2844,6.5694;-3.2672,1.9452,8.4599;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722563450699</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
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               <array dataType="xsd:double" dictRef="g:value" size="4">0.003639931408 0.000898516662 0.026807667259 0.008512923845</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="132">-0.041304537 -0.002150407 0.000374731 0.000669681 0.000822654 0.001513806 0.001669569 0.002300385 0.002593564 0.002816052 0.003212415 0.005629433 0.006256291 0.007058491 0.008571584 0.009654862 0.010674040 0.012005948 0.013594271 0.014603217 0.016266062 0.017219656 0.019347451 0.020416472 0.023989670 0.026042754 0.026866702 0.028980229 0.033583308 0.033798515 0.036015658 0.036243643 0.040910079 0.045041733 0.046426591 0.048004498 0.050083490 0.051428961 0.051740839 0.052059484 0.052682410 0.057295702 0.058093398 0.059329651 0.062017561 0.066229238 0.067576222 0.069002560 0.070302357 0.073787291 0.076447407 0.078207462 0.078332329 0.080368024 0.081734507 0.086966078 0.089186641 0.092934747 0.098833235 0.102963719 0.106181621 0.109615283 0.111614391 0.112573747 0.117571031 0.123303989 0.128576013 0.133774583 0.138753339 0.141724328 0.144050691 0.149071806 0.151095192 0.154893419 0.162731789 0.166581518 0.171764403 0.176109084 0.179902868 0.189638435 0.199140072 0.208784476 0.216637323 0.220502350 0.230474357 0.242139069 0.257686497 0.264207584 0.279073380 0.306304106 0.314471606 0.327396811 0.362531630 0.420352740 0.432034237 0.468776999 0.525292262 0.594235835 0.597758629 0.624889523 0.649738727 0.688640639 0.697975480 0.750436710 0.760025726 0.768993963 0.775735150 0.779732225 0.780932476 0.787663512 0.803501977 0.804111676 0.816044816 0.821706656 0.844454381 0.848425698 0.852279470 0.857787619 0.872111105 0.883570718 0.896873658 0.901221178 0.912594173 0.915068517 0.923260201 0.968908639 0.978446982 0.990182767 1.014559105 1.040960846 1.382127006 1.531575226</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">121</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.49108582" y3="0.47951835" z3="1.93892458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.6466572" y3="-0.20629281" z3="1.73828217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.11713022" y3="1.2837006" z3="2.59556447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.78806606" y3="0.94008167" z3="0.97886163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65734425" y3="-0.26279754" z3="2.59088549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.07807523" y3="-0.98650091" z3="1.86505633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.46630053" y3="0.45979257" z3="2.81227187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29302422" y3="-0.99937612" z3="3.88172846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.569973" y3="-1.80834208" z3="3.65559136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18564456" y3="-1.50722326" z3="4.28251513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73021061" y3="-0.09833337" z3="4.9751347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2751018" y3="0.87037488" z3="5.02156095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67873322" y3="0.17157264" z3="4.76555075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82168672" y3="-0.69077744" z3="6.3859972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07143301" y3="-0.46874474" z3="8.79493876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05667495" y3="-0.74464398" z3="9.22279879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65606151" y3="0.31006161" z3="9.46572002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18495774" y3="-1.72343963" z3="8.86543586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.65768184" y3="-2.4912146" z3="8.22163867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19153363" y3="-2.11923122" z3="9.90038227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25564578" y3="-1.48824297" z3="8.41209315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.75893513" y3="-0.79814921" z3="9.12024795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22715538" y3="-0.96739843" z3="7.43841858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.09583978" y3="-2.76143216" z3="8.26286097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.09418873" y3="-2.49186846" z3="7.86684585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62419417" y3="-3.41095737" z3="7.49831123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.2728566" y3="-3.55800571" z3="9.55533126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69979163" y3="-2.9261726" z3="10.35429293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.31149698" y3="-3.95004613" z3="9.92169723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9488301" y3="-4.41835092" z3="9.40868965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48130726" y3="-1.73321696" z3="6.58529628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25375247" y3="0.10310627" z3="7.41071939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53787086" y3="0.86986114" z3="7.09270762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28366807" y3="0.30009793" z3="5.81811204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.52591474" y3="0.82104757" z3="5.21265732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26224454" y3="0.38125296" z3="5.3054785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99365578" y3="-0.76500804" z3="5.87327606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33328847" y3="0.91540614" z3="7.21581325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53140204" y3="2.00187012" z3="7.12772817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18228534" y3="0.47459634" z3="7.77450424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05721685" y3="0.69513763" z3="8.03291554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.78546197" y3="-0.3738024" z3="7.9819976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26216162" y3="0.92416194" z3="9.09667434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87669219" y3="1.58349265" z3="7.59362662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94787017" y3="2.28772183" z3="6.57479795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27073458" y3="1.94717046" z3="8.46395507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4911,.4795,1.9389;-1.6467,-.2063,1.7383;-2.1171,1.2837,2.5956;-2.7881,.9401,.9789;-3.6573,-.2628,2.5909;-4.0781,-.9865,1.8651;-4.4663,.4598,2.8123;-3.293,-.9994,3.8817;-2.57,-1.8083,3.6556;-4.1856,-1.5072,4.2825;-2.7302,-.0983,4.9751;-3.2751,.8704,5.0216;-1.6787,.1716,4.7656;-2.8217,-.6908,6.386;-2.0714,-.4687,8.7949;-3.0567,-.7446,9.2228;-1.6561,.3101,9.4657;-1.185,-1.7234,8.8654;-1.6577,-2.4912,8.2216;-1.1915,-2.1192,9.9004;.2556,-1.4882,8.4121;.7589,-.7981,9.1202;.2272,-.9674,7.4384;1.0958,-2.7614,8.2629;2.0942,-2.4919,7.8668;.6242,-3.411,7.4983;1.2729,-3.558,9.5553;1.6998,-2.9262,10.3543;.3115,-3.95,9.9217;1.9488,-4.4184,9.4087;-3.4813,-1.7332,6.5853;-2.2538,.1031,7.4107;-1.5379,.8699,7.0927;-6.2837,.3001,5.8181;-5.5259,.821,5.2127;-7.2622,.3813,5.3055;-5.9937,-.765,5.8733;-6.3333,.9154,7.2158;-6.5314,2.0019,7.1277;-7.1823,.4746,7.7745;-5.0572,.6951,8.0329;-4.7855,-.3738,7.982;-5.2622,.9242,9.0967;-3.8767,1.5835,7.5936;-3.9479,2.2877,6.5748;-3.2707,1.9472,8.464;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722584232878</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">0.003007740636 0.000943892413 0.028195773512 0.008512989493</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="132">-0.041300224 -0.002250873 0.000242128 0.000663140 0.000818298 0.001470938 0.001702707 0.002290604 0.002596526 0.002823929 0.003281142 0.005668110 0.006258430 0.007070743 0.008546530 0.009832967 0.010742387 0.012130978 0.013747844 0.014627880 0.016598079 0.017296197 0.019650023 0.020416739 0.023988597 0.026047935 0.026877844 0.029116705 0.033594423 0.033848488 0.036024669 0.036243991 0.040920677 0.045209428 0.046448886 0.048024164 0.050151342 0.051596006 0.051742169 0.052076244 0.052697433 0.057321022 0.058098651 0.059447104 0.062016172 0.066243338 0.067675933 0.069048231 0.070311276 0.073799558 0.076452231 0.078207704 0.078330337 0.080531428 0.081736094 0.086976925 0.089185703 0.093003261 0.098833670 0.103564811 0.106232761 0.109616834 0.111624154 0.112585655 0.117569081 0.123863803 0.128598595 0.133830582 0.138753265 0.141741771 0.144058135 0.149056475 0.151094360 0.154933492 0.162935391 0.166646054 0.171944519 0.176620307 0.179992062 0.189634929 0.199187553 0.208847483 0.216678315 0.220569027 0.230499414 0.242214338 0.257697486 0.264221717 0.279070527 0.306419638 0.314540817 0.327572281 0.362806902 0.421083608 0.432131222 0.468814674 0.525489000 0.594607079 0.597871364 0.625647460 0.650211617 0.688987514 0.698000391 0.750532523 0.760029548 0.769167508 0.775735318 0.779745910 0.780951659 0.787680279 0.803654725 0.804362612 0.816736597 0.821757306 0.844697766 0.848437906 0.852364585 0.857842664 0.872419339 0.884128653 0.897334829 0.901226317 0.912611068 0.915072186 0.923474124 0.968957681 0.978638605 0.990187153 1.014916037 1.040964812 1.382161025 1.531595747</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">122</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4790193" y3="0.46692809" z3="1.93966182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64639734" y3="-0.23267708" z3="1.73556439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.08893445" y3="1.26552323" z3="2.59471578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.77347779" y3="0.93260909" z3="0.98093178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65449862" y3="-0.25689294" z3="2.59610782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.08790109" y3="-0.97497417" z3="1.87275631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.45085457" y3="0.47835773" z3="2.81790442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29734849" y3="-0.99550661" z3="3.88761548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58108516" y3="-1.81087129" z3="3.66291736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19431385" y3="-1.49530379" z3="4.28828129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7277336" y3="-0.09747773" z3="4.97998139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26557967" y3="0.874967" z3="5.02543607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67412672" y3="0.16384302" z3="4.77029125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82246944" y3="-0.68772059" z3="6.39136445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0754922" y3="-0.46618863" z3="8.79884404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05647884" y3="-0.74618946" z3="9.21843972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65898054" y3="0.31161293" z3="9.4717795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18874914" y3="-1.72129369" z3="8.86869441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.65423118" y3="-2.48938819" z3="8.22992149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19126882" y3="-2.11176374" z3="9.90736169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24812124" y3="-1.48369307" z3="8.4068763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7533352" y3="-0.79292397" z3="9.11181196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21702886" y3="-0.96347116" z3="7.43231724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0873425" y3="-2.75395274" z3="8.2515476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.08381755" y3="-2.48249061" z3="7.85511061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61946688" y3="-3.39780321" z3="7.48627996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.26839765" y3="-3.55790006" z3="9.53862657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70415053" y3="-2.92893987" z3="10.3391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.30096203" y3="-3.94421615" z3="9.91042064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94029557" y3="-4.42416724" z3="9.38472627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48140782" y3="-1.73063327" z3="6.59115427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25515377" y3="0.10719015" z3="7.41597775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54085009" y3="0.87548804" z3="7.09882355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.271242" y3="0.28803974" z3="5.81869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50827896" y3="0.80372403" z3="5.21469597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.2459423" y3="0.36872324" z3="5.30088416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98342253" y3="-0.77322884" z3="5.88057787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33251058" y3="0.90925016" z3="7.21243205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53325491" y3="1.99094059" z3="7.12317381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.186934" y3="0.47190037" z3="7.76681027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06057182" y3="0.69601375" z3="8.03822547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.78847958" y3="-0.37594092" z3="7.99908128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26924908" y3="0.93301093" z3="9.10180084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8823518" y3="1.58746586" z3="7.59624767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9520525" y3="2.29084346" z3="6.57710833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27624431" y3="1.94963384" z3="8.46681734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.479,.4669,1.9397;-1.6464,-.2327,1.7356;-2.0889,1.2655,2.5947;-2.7735,.9326,.9809;-3.6545,-.2569,2.5961;-4.0879,-.975,1.8728;-4.4509,.4784,2.8179;-3.2973,-.9955,3.8876;-2.5811,-1.8109,3.6629;-4.1943,-1.4953,4.2883;-2.7277,-.0975,4.98;-3.2656,.875,5.0254;-1.6741,.1638,4.7703;-2.8225,-.6877,6.3914;-2.0755,-.4662,8.7988;-3.0565,-.7462,9.2184;-1.659,.3116,9.4718;-1.1887,-1.7213,8.8687;-1.6542,-2.4894,8.2299;-1.1913,-2.1118,9.9074;.2481,-1.4837,8.4069;.7533,-.7929,9.1118;.217,-.9635,7.4323;1.0873,-2.754,8.2515;2.0838,-2.4825,7.8551;.6195,-3.3978,7.4863;1.2684,-3.5579,9.5386;1.7042,-2.9289,10.3391;.301,-3.9442,9.9104;1.9403,-4.4242,9.3847;-3.4814,-1.7306,6.5912;-2.2552,.1072,7.416;-1.5409,.8755,7.0988;-6.2712,.288,5.8187;-5.5083,.8037,5.2147;-7.2459,.3687,5.3009;-5.9834,-.7732,5.8806;-6.3325,.9093,7.2124;-6.5333,1.9909,7.1232;-7.1869,.4719,7.7668;-5.0606,.696,8.0382;-4.7885,-.3759,7.9991;-5.2692,.933,9.1018;-3.8824,1.5875,7.5962;-3.9521,2.2908,6.5771;-3.2762,1.9496,8.4668;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722592763527</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">0.003874258517 0.001083992727 0.030914399108 0.008512762728</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="132">-0.041106013 -0.002850607 0.000249581 0.000661412 0.000820225 0.001456774 0.001702051 0.002291220 0.002600938 0.002823789 0.003388113 0.005762119 0.006260269 0.007060136 0.008528470 0.009897550 0.010743216 0.012236735 0.013919879 0.014631991 0.016784428 0.017367876 0.020104048 0.020447974 0.023988765 0.026067851 0.026938344 0.029249306 0.033596994 0.033866660 0.036054572 0.036256747 0.040920101 0.045273438 0.046470153 0.048071424 0.050180449 0.051688692 0.051774315 0.052134523 0.052709237 0.057383902 0.058104066 0.059665677 0.062027073 0.066267093 0.067725090 0.069354823 0.070319094 0.073911494 0.076469890 0.078220179 0.078355079 0.080901165 0.081747456 0.086966429 0.089191755 0.093052193 0.098833966 0.104502072 0.106498532 0.109730924 0.111665792 0.112592554 0.117675519 0.124386538 0.128652421 0.133965958 0.138775646 0.141796570 0.144067244 0.149066019 0.151119206 0.154949720 0.162976770 0.166811205 0.172127828 0.177694935 0.180014969 0.189641007 0.199203979 0.208859807 0.216691371 0.220739616 0.230537620 0.242231192 0.257717903 0.264414894 0.279338227 0.306642099 0.314659006 0.327704381 0.363014967 0.421223572 0.432130367 0.468822635 0.525935995 0.594826144 0.598541220 0.626819920 0.650494204 0.688980912 0.698003668 0.751048230 0.760056798 0.769359480 0.775758686 0.779905538 0.781033639 0.787681484 0.803680773 0.804424360 0.817770238 0.821769257 0.844719058 0.848459870 0.852406540 0.858015888 0.872716815 0.884210261 0.897968530 0.901267148 0.912614303 0.915082119 0.924425371 0.968967943 0.978775924 0.990185272 1.015919056 1.041213207 1.382163408 1.531607088</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">123</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4661477" y3="0.45434548" z3="1.93851112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64853972" y3="-0.26213655" z3="1.73162741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05802005" y3="1.24430328" z3="2.59292415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.75367601" y3="0.92605544" z3="0.98104365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65348771" y3="-0.24673673" z3="2.59828604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.10065863" y3="-0.95858931" z3="1.87682495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.43724849" y3="0.50287981" z3="2.82026596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30733501" y3="-0.98928371" z3="3.8906192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60091163" y3="-1.81354945" z3="3.667491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.21088435" y3="-1.47785479" z3="4.29020307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.72823518" y3="-0.0976236" z3="4.98292345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25582305" y3="0.8803707" z3="5.028786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67196291" y3="0.15230771" z3="4.77254737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82691719" y3="-0.68766757" z3="6.39419844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07727485" y3="-0.46526572" z3="8.80263568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06453795" y3="-0.74123982" z3="9.23346536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66061538" y3="0.31420632" z3="9.4744926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1885" y3="-1.71868074" z3="8.86917863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6646474" y3="-2.48908339" z3="8.22937832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1879651" y3="-2.11377307" z3="9.90398778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24572385" y3="-1.47803018" z3="8.40657203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.75810455" y3="-0.79010651" z3="9.11429341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20828918" y3="-0.95215242" z3="7.4360606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08588882" y3="-2.74871546" z3="8.24289712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.08207421" y3="-2.47646656" z3="7.8436283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.60774898" y3="-3.39124244" z3="7.47599129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.26897644" y3="-3.55522595" z3="9.52819691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7034162" y3="-2.92853427" z3="10.32934266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.30674364" y3="-3.94643153" z3="9.89746755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94233394" y3="-4.41727742" z3="9.37215736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48541746" y3="-1.73060632" z3="6.59313816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26136757" y3="0.10797545" z3="7.41943457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54538278" y3="0.87499424" z3="7.10112314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.26299056" y3="0.27631746" z3="5.81865495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49803792" y3="0.79314666" z3="5.21956548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.23600028" y3="0.35069351" z3="5.29378504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.97103233" y3="-0.78732989" z3="5.89012059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33149187" y3="0.90615768" z3="7.209562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53191983" y3="1.99137097" z3="7.11017412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18649747" y3="0.4687644" z3="7.760641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06481356" y3="0.69848307" z3="8.04324756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.78998107" y3="-0.37025672" z3="8.00817012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27979355" y3="0.93542525" z3="9.10225823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88309927" y3="1.5860742" z3="7.60313725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95361892" y3="2.29124678" z3="6.58444395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27843587" y3="1.94919792" z3="8.4744347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4661,.4543,1.9385;-1.6485,-.2621,1.7316;-2.058,1.2443,2.5929;-2.7537,.9261,.981;-3.6535,-.2467,2.5983;-4.1007,-.9586,1.8768;-4.4372,.5029,2.8203;-3.3073,-.9893,3.8906;-2.6009,-1.8135,3.6675;-4.2109,-1.4779,4.2902;-2.7282,-.0976,4.9829;-3.2558,.8804,5.0288;-1.672,.1523,4.7725;-2.8269,-.6877,6.3942;-2.0773,-.4653,8.8026;-3.0645,-.7412,9.2335;-1.6606,.3142,9.4745;-1.1885,-1.7187,8.8692;-1.6646,-2.4891,8.2294;-1.188,-2.1138,9.904;.2457,-1.478,8.4066;.7581,-.7901,9.1143;.2083,-.9522,7.4361;1.0859,-2.7487,8.2429;2.0821,-2.4765,7.8436;.6077,-3.3912,7.476;1.269,-3.5552,9.5282;1.7034,-2.9285,10.3293;.3067,-3.9464,9.8975;1.9423,-4.4173,9.3722;-3.4854,-1.7306,6.5931;-2.2614,.108,7.4194;-1.5454,.875,7.1011;-6.263,.2763,5.8187;-5.498,.7931,5.2196;-7.236,.3507,5.2938;-5.971,-.7873,5.8901;-6.3315,.9062,7.2096;-6.5319,1.9914,7.1102;-7.1865,.4688,7.7606;-5.0648,.6985,8.0432;-4.79,-.3703,8.0082;-5.2798,.9354,9.1023;-3.8831,1.5861,7.6031;-3.9536,2.2912,6.5844;-3.2784,1.9492,8.4744;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722604474082</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">0.005333392746 0.001218552273 0.029020560201 0.008512491175</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="132">-0.040998168 -0.003187550 0.000230772 0.000661167 0.000822727 0.001451312 0.001722796 0.002290452 0.002601960 0.002828841 0.003386628 0.005810291 0.006271140 0.007094648 0.008528861 0.009896638 0.010749281 0.012296005 0.014055200 0.014828783 0.016749568 0.017359716 0.020190468 0.020437953 0.024023711 0.026125678 0.027022153 0.029259690 0.033599562 0.033883280 0.036048766 0.036264084 0.040920143 0.045312236 0.046472725 0.048074955 0.050188424 0.051687197 0.051781461 0.052191197 0.052712594 0.057396809 0.058108338 0.059864176 0.062021077 0.066328291 0.067765667 0.069933259 0.070348270 0.074009830 0.076477888 0.078229803 0.078432001 0.081381686 0.081901787 0.086959075 0.089253765 0.093160765 0.098836933 0.105256814 0.106855238 0.110126952 0.111818969 0.112643356 0.117903000 0.124991445 0.128729888 0.134292924 0.138907871 0.141916819 0.144063380 0.149068690 0.151175927 0.154963640 0.162978383 0.166942273 0.172179775 0.178753279 0.180012445 0.189637395 0.199203852 0.208868135 0.216753762 0.221098859 0.230655094 0.242236103 0.257736551 0.264429626 0.279521481 0.306826671 0.314710859 0.327773374 0.363142337 0.421217977 0.432373883 0.468900584 0.526244872 0.595148454 0.599597151 0.627992322 0.650557888 0.689202985 0.698124593 0.752601434 0.760218382 0.769440364 0.775768920 0.780088230 0.781139068 0.787682865 0.803704758 0.804597391 0.818455418 0.821897870 0.844740101 0.848525124 0.852422995 0.858027879 0.872963446 0.884819677 0.899209887 0.901351807 0.912616333 0.915090990 0.926228348 0.969062682 0.978923616 0.990180148 1.016048165 1.041406012 1.382200969 1.531633581</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">124</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45482697" y3="0.441347" z3="1.93812393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.6518073" y3="-0.29115711" z3="1.72965958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02995177" y3="1.22370106" z3="2.59116271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73523202" y3="0.91843141" z3="0.98097547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65414568" y3="-0.23676111" z3="2.60069602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.11404758" y3="-0.94291817" z3="1.88145634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.42444813" y3="0.52701788" z3="2.82079433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32006773" y3="-0.98196151" z3="3.89487958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.62471717" y3="-1.81603538" z3="3.67396151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23103295" y3="-1.45767809" z3="4.2927309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73036656" y3="-0.09634805" z3="4.98688613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24794663" y3="0.88708727" z3="5.0341722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67171361" y3="0.14281193" z3="4.77509147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.83176614" y3="-0.68515795" z3="6.39841647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08455127" y3="-0.46319156" z3="8.80666828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06173532" y3="-0.75137072" z3="9.2252152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67263412" y3="0.31350321" z3="9.48173441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19213609" y3="-1.71471824" z3="8.86880512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.65729207" y3="-2.4808994" z3="8.22851903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18767813" y3="-2.1110758" z3="9.90436946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24496988" y3="-1.47411323" z3="8.40331891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.75108673" y3="-0.78907916" z3="9.11074271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20842832" y3="-0.94599953" z3="7.4339553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08343207" y3="-2.74536016" z3="8.23622524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.07865727" y3="-2.47161594" z3="7.83499682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61214052" y3="-3.38629351" z3="7.47079337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.27138526" y3="-3.55422223" z3="9.51931246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70275447" y3="-2.92880434" z3="10.32151192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.31058287" y3="-3.94956919" z3="9.88987252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94727505" y3="-4.41360055" z3="9.35994595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48814987" y3="-1.72902282" z3="6.59694125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27114283" y3="0.11418277" z3="7.42539419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55170611" y3="0.87745712" z3="7.10640441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.25361802" y3="0.26475619" z3="5.81851227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.4838366" y3="0.77392954" z3="5.21663581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.22095176" y3="0.33944563" z3="5.28641427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.96783903" y3="-0.7970772" z3="5.89862956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33031031" y3="0.90263444" z3="7.20286106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52647906" y3="1.98329358" z3="7.09921065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18882514" y3="0.46958297" z3="7.7554206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06782102" y3="0.70083939" z3="8.04581513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79124584" y3="-0.3709152" z3="8.02039326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28997726" y3="0.94539806" z3="9.10502827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88211484" y3="1.5860232" z3="7.60892196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95089048" y3="2.29499411" z3="6.59241194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28167585" y3="1.94896561" z3="8.48390027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4548,.4413,1.9381;-1.6518,-.2912,1.7297;-2.03,1.2237,2.5912;-2.7352,.9184,.981;-3.6541,-.2368,2.6007;-4.114,-.9429,1.8815;-4.4244,.527,2.8208;-3.3201,-.982,3.8949;-2.6247,-1.816,3.674;-4.231,-1.4577,4.2927;-2.7304,-.0963,4.9869;-3.2479,.8871,5.0342;-1.6717,.1428,4.7751;-2.8318,-.6852,6.3984;-2.0846,-.4632,8.8067;-3.0617,-.7514,9.2252;-1.6726,.3135,9.4817;-1.1921,-1.7147,8.8688;-1.6573,-2.4809,8.2285;-1.1877,-2.1111,9.9044;.245,-1.4741,8.4033;.7511,-.7891,9.1107;.2084,-.946,7.434;1.0834,-2.7454,8.2362;2.0787,-2.4716,7.835;.6121,-3.3863,7.4708;1.2714,-3.5542,9.5193;1.7028,-2.9288,10.3215;.3106,-3.9496,9.8899;1.9473,-4.4136,9.3599;-3.4881,-1.729,6.5969;-2.2711,.1142,7.4254;-1.5517,.8775,7.1064;-6.2536,.2648,5.8185;-5.4838,.7739,5.2166;-7.221,.3394,5.2864;-5.9678,-.7971,5.8986;-6.3303,.9026,7.2029;-6.5265,1.9833,7.0992;-7.1888,.4696,7.7554;-5.0678,.7008,8.0458;-4.7912,-.3709,8.0204;-5.29,.9454,9.105;-3.8821,1.586,7.6089;-3.9509,2.295,6.5924;-3.2817,1.949,8.4839;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722613980317</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">0.006577955974 0.001312146099 0.029201042252 0.008511711109</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="132">-0.041114638 -0.003682291 0.000247933 0.000666625 0.000831835 0.001461989 0.001732893 0.002290051 0.002600285 0.002827214 0.003415183 0.005922661 0.006271102 0.007090056 0.008527961 0.009902946 0.010815821 0.012305409 0.014038189 0.015175702 0.016886472 0.017609703 0.020188275 0.020440824 0.024013100 0.026223992 0.027148573 0.029260570 0.033603363 0.033882139 0.036060681 0.036278513 0.040919673 0.045329883 0.046476332 0.048112624 0.050187611 0.051736435 0.051784435 0.052199163 0.052713325 0.057409631 0.058113296 0.059975442 0.062015084 0.066438056 0.067755696 0.070256022 0.070559135 0.074170020 0.076486923 0.078229895 0.078554725 0.081563553 0.082227735 0.086953392 0.089321241 0.093246788 0.098838604 0.105617520 0.106969707 0.110599954 0.112089784 0.112739226 0.118245021 0.125662374 0.128810941 0.134607208 0.139101596 0.142050294 0.144064963 0.149069609 0.151201119 0.154967824 0.162991180 0.166986087 0.172205152 0.179387549 0.180133776 0.189683578 0.199257189 0.208933500 0.216773528 0.221948788 0.230929191 0.242279212 0.257745249 0.264458078 0.279512990 0.307100661 0.314781012 0.327796316 0.363150893 0.421343431 0.432737173 0.469468151 0.526278791 0.595258866 0.600503088 0.628664173 0.650563906 0.689963108 0.698148050 0.754552206 0.760593540 0.769492212 0.775789251 0.780198192 0.781317038 0.787684983 0.803713353 0.804765449 0.819197239 0.822509893 0.844773361 0.848567993 0.852544655 0.858053893 0.873068437 0.885214738 0.900179745 0.901829860 0.912617726 0.915124390 0.928975076 0.969271652 0.978962367 0.990263995 1.016351428 1.041665458 1.382262043 1.531639036</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">125</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.44162147" y3="0.42849697" z3="1.93691018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65319441" y3="-0.32035815" z3="1.73052859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.00140292" y3="1.20422974" z3="2.58799834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71282367" y3="0.9086883" z3="0.97854843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6542031" y3="-0.22459531" z3="2.60058566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.12663085" y3="-0.92422772" z3="1.88310545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.41016493" y3="0.55437214" z3="2.81747117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.33507802" y3="-0.97228923" z3="3.89709048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.65254704" y3="-1.81804949" z3="3.68003906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25453478" y3="-1.43320248" z3="4.29368164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73373022" y3="-0.09433725" z3="4.98881443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24015505" y3="0.89479431" z3="5.03970165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67250643" y3="0.13258248" z3="4.77580384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.83774332" y3="-0.6852983" z3="6.39843904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08581564" y3="-0.46964267" z3="8.80585097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07116588" y3="-0.75453538" z3="9.23589553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67375168" y3="0.30981871" z3="9.48148842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18946684" y3="-1.71864125" z3="8.86827829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.66159203" y3="-2.4927552" z3="8.230627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18622715" y3="-2.11136461" z3="9.9056542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24297381" y3="-1.47249544" z3="8.40064306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.75519695" y3="-0.78284833" z3="9.10728654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20534603" y3="-0.9473335" z3="7.42892882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08695385" y3="-2.7385476" z3="8.23304188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.07961818" y3="-2.46035131" z3="7.83294847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61036377" y3="-3.38027625" z3="7.46527193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.27745983" y3="-3.54997324" z3="9.51432336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71728905" y3="-2.92451775" z3="10.3170894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.31434252" y3="-3.94317824" z3="9.88886192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.95192951" y3="-4.41246124" z3="9.35019864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49197584" y3="-1.72989346" z3="6.59459301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27784365" y3="0.11270319" z3="7.42753267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55709845" y3="0.87532113" z3="7.11005781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.24755541" y3="0.25732008" z3="5.81808378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.47425128" y3="0.76565384" z3="5.22279831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.21272327" y3="0.32767874" z3="5.28062725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.95985737" y3="-0.80645198" z3="5.90319872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3303875" y3="0.90159062" z3="7.20149232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53048528" y3="1.98517196" z3="7.09014058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1909481" y3="0.46815759" z3="7.7461016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07191036" y3="0.70258995" z3="8.05024391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79990855" y3="-0.36828255" z3="8.02853609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29786195" y3="0.94909857" z3="9.1063592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88196169" y3="1.58429373" z3="7.61388626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95079943" y3="2.296321" z3="6.59783948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28551878" y3="1.94748106" z3="8.49129084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4416,.4285,1.9369;-1.6532,-.3204,1.7305;-2.0014,1.2042,2.588;-2.7128,.9087,.9785;-3.6542,-.2246,2.6006;-4.1266,-.9242,1.8831;-4.4102,.5544,2.8175;-3.3351,-.9723,3.8971;-2.6525,-1.818,3.68;-4.2545,-1.4332,4.2937;-2.7337,-.0943,4.9888;-3.2402,.8948,5.0397;-1.6725,.1326,4.7758;-2.8377,-.6853,6.3984;-2.0858,-.4696,8.8059;-3.0712,-.7545,9.2359;-1.6738,.3098,9.4815;-1.1895,-1.7186,8.8683;-1.6616,-2.4928,8.2306;-1.1862,-2.1114,9.9057;.243,-1.4725,8.4006;.7552,-.7828,9.1073;.2053,-.9473,7.4289;1.087,-2.7385,8.233;2.0796,-2.4604,7.8329;.6104,-3.3803,7.4653;1.2775,-3.55,9.5143;1.7173,-2.9245,10.3171;.3143,-3.9432,9.8889;1.9519,-4.4125,9.3502;-3.492,-1.7299,6.5946;-2.2778,.1127,7.4275;-1.5571,.8753,7.1101;-6.2476,.2573,5.8181;-5.4743,.7657,5.2228;-7.2127,.3277,5.2806;-5.9599,-.8065,5.9032;-6.3304,.9016,7.2015;-6.5305,1.9852,7.0901;-7.1909,.4682,7.7461;-5.0719,.7026,8.0502;-4.7999,-.3683,8.0285;-5.2979,.9491,9.1064;-3.882,1.5843,7.6139;-3.9508,2.2963,6.5978;-3.2855,1.9475,8.4913;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722626303552</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">0.006996648648 0.001265649982 0.029767897274 0.008512076732</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="132">-0.041094180 -0.002860370 0.000237355 0.000678202 0.000878828 0.001466126 0.001733370 0.002289133 0.002614693 0.002837507 0.003493669 0.005915437 0.006321530 0.007100306 0.008528639 0.009915846 0.010810636 0.012305739 0.014123994 0.015354793 0.016968681 0.018173486 0.020235909 0.020460041 0.024034934 0.026250998 0.027196102 0.029263666 0.033636413 0.033887386 0.036061889 0.036289075 0.040919333 0.045327031 0.046476069 0.048300402 0.050190325 0.051756214 0.051813909 0.052198123 0.052721467 0.057536287 0.058116330 0.060036205 0.062012325 0.066517635 0.067751721 0.070293292 0.070986441 0.074259833 0.076488174 0.078231056 0.078608359 0.081584450 0.082504451 0.086946454 0.089429658 0.093385305 0.098851420 0.105673480 0.107110951 0.110811334 0.112273751 0.113034522 0.118524001 0.126174936 0.128913089 0.134844498 0.139239724 0.142159926 0.144081668 0.149148851 0.151200045 0.154996551 0.163003487 0.167009514 0.172205050 0.179512638 0.180291867 0.189756481 0.199356710 0.208927664 0.216973461 0.222993194 0.231301404 0.242472131 0.257777959 0.264456560 0.279515244 0.307132114 0.314890655 0.327794820 0.363169305 0.421727256 0.433151995 0.470716760 0.526357530 0.595272034 0.600817701 0.628732056 0.650791695 0.690819350 0.698162618 0.756677508 0.761492331 0.769570951 0.775792932 0.780280202 0.781476078 0.787685231 0.803719124 0.805026254 0.819431485 0.823673243 0.844801362 0.848648702 0.852611965 0.858079893 0.873081415 0.885596680 0.900623050 0.902693481 0.912616049 0.915142255 0.932466604 0.969267990 0.979014010 0.990256931 1.016634024 1.041725667 1.382416308 1.531643894</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">126</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.42996206" y3="0.41464672" z3="1.93629307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65589371" y3="-0.3500955" z3="1.73414052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97550196" y3="1.18443713" z3="2.58441453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69035593" y3="0.89567298" z3="0.97557499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65526497" y3="-0.21236904" z3="2.60175288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.14148402" y3="-0.90383456" z3="1.88596398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.39576763" y3="0.58178615" z3="2.81698001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35115815" y3="-0.96350092" z3="3.90010226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.68231494" y3="-1.820936" z3="3.68626252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27918797" y3="-1.40797983" z3="4.29455768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.73830485" y3="-0.09344808" z3="4.99151869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23486894" y3="0.90060889" z3="5.04451616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67549976" y3="0.12298549" z3="4.77584969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84325946" y3="-0.68529476" z3="6.40112925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08995143" y3="-0.47060019" z3="8.80941709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06695195" y3="-0.76595423" z3="9.22929707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68172877" y3="0.30735218" z3="9.4870558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18907275" y3="-1.71770111" z3="8.86788818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6523384" y3="-2.48867965" z3="8.22825763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18151836" y3="-2.11553256" z3="9.90207799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24552504" y3="-1.46911022" z3="8.40293186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.75163608" y3="-0.78371673" z3="9.11212099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20401061" y3="-0.93940831" z3="7.43459677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0906004" y3="-2.73612587" z3="8.23068714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.08465528" y3="-2.45709511" z3="7.8277956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62009509" y3="-3.37736816" z3="7.46356465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.28562692" y3="-3.54865097" z3="9.51057997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71384776" y3="-2.9249218" z3="10.31394331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.32979151" y3="-3.95222555" z3="9.87973106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96607537" y3="-4.40237662" z3="9.34705123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49689074" y3="-1.73027359" z3="6.59675788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28357702" y3="0.11356264" z3="7.43107028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5604557" y3="0.87390348" z3="7.11111618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.24528551" y3="0.2524748" z3="5.81692812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46839175" y3="0.75556783" z3="5.21968292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20735928" y3="0.32266397" z3="5.27443644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.96319766" y3="-0.81116696" z3="5.90526024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33264178" y3="0.90192785" z3="7.19594371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52806717" y3="1.98143069" z3="7.08180977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1966885" y3="0.47342893" z3="7.74449558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07738964" y3="0.70384377" z3="8.05106968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.80525118" y3="-0.36943011" z3="8.03355033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30573824" y3="0.95422582" z3="9.10589825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88394366" y3="1.58327822" z3="7.61653467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95099421" y3="2.29700029" z3="6.60158478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28957485" y3="1.94745481" z3="8.49569684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.43,.4146,1.9363;-1.6559,-.3501,1.7341;-1.9755,1.1844,2.5844;-2.6904,.8957,.9756;-3.6553,-.2124,2.6018;-4.1415,-.9038,1.886;-4.3958,.5818,2.817;-3.3512,-.9635,3.9001;-2.6823,-1.8209,3.6863;-4.2792,-1.408,4.2946;-2.7383,-.0934,4.9915;-3.2349,.9006,5.0445;-1.6755,.123,4.7758;-2.8433,-.6853,6.4011;-2.09,-.4706,8.8094;-3.067,-.766,9.2293;-1.6817,.3074,9.4871;-1.1891,-1.7177,8.8679;-1.6523,-2.4887,8.2283;-1.1815,-2.1155,9.9021;.2455,-1.4691,8.4029;.7516,-.7837,9.1121;.204,-.9394,7.4346;1.0906,-2.7361,8.2307;2.0847,-2.4571,7.8278;.6201,-3.3774,7.4636;1.2856,-3.5487,9.5106;1.7138,-2.9249,10.3139;.3298,-3.9522,9.8797;1.9661,-4.4024,9.3471;-3.4969,-1.7303,6.5968;-2.2836,.1136,7.4311;-1.5605,.8739,7.1111;-6.2453,.2525,5.8169;-5.4684,.7556,5.2197;-7.2074,.3227,5.2744;-5.9632,-.8112,5.9053;-6.3326,.9019,7.1959;-6.5281,1.9814,7.0818;-7.1967,.4734,7.7445;-5.0774,.7038,8.0511;-4.8053,-.3694,8.0336;-5.3057,.9542,9.1059;-3.8839,1.5833,7.6165;-3.951,2.297,6.6016;-3.2896,1.9475,8.4957;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722647471746</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">0.004972757491 0.000999178492 0.028837692675 0.008510386633</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="132">-0.041077127 -0.001694150 0.000235470 0.000699775 0.000878923 0.001470399 0.001814655 0.002289569 0.002615003 0.002831801 0.003492426 0.005952144 0.006333748 0.007087511 0.008524468 0.009922373 0.010827455 0.012311295 0.014362546 0.015443827 0.016960096 0.018630417 0.020332187 0.020603642 0.024058448 0.026275337 0.027222893 0.029263305 0.033671036 0.033904446 0.036065082 0.036290039 0.040927763 0.045325684 0.046478079 0.048416930 0.050220313 0.051758626 0.051833941 0.052198543 0.052726527 0.057676702 0.058129728 0.060066470 0.062025117 0.066548400 0.067755284 0.070310682 0.071241972 0.074275024 0.076490042 0.078238168 0.078613988 0.081602275 0.082575015 0.086969077 0.089529157 0.093525799 0.098853740 0.105674069 0.107140473 0.110830396 0.112336057 0.113210089 0.118627056 0.126703220 0.128999436 0.134959846 0.139279076 0.142250172 0.144103638 0.149221412 0.151211615 0.154999766 0.163011671 0.167020826 0.172232828 0.179520881 0.180321695 0.189925969 0.199350237 0.209020351 0.216979042 0.223884374 0.231553287 0.242584696 0.257783427 0.264462471 0.279753369 0.307142499 0.314877711 0.327796842 0.363194992 0.421778563 0.433908235 0.471707314 0.526583645 0.595450800 0.600822688 0.628735759 0.651118625 0.691278690 0.698171399 0.757536109 0.762395439 0.769604100 0.775796827 0.780280086 0.781473259 0.787690676 0.803738698 0.805286525 0.819484558 0.824475952 0.844908376 0.848684770 0.852833178 0.858083200 0.873140061 0.886267768 0.900750462 0.903474148 0.912628700 0.915191611 0.934673868 0.969275007 0.979021303 0.990256547 1.016895138 1.041726714 1.382420882 1.531671777</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">127</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41540932" y3="0.40128692" z3="1.93546828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65635819" y3="-0.3789332" z3="1.73647577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94728928" y3="1.16382519" z3="2.58194214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66533356" y3="0.88443891" z3="0.97278336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65346563" y3="-0.20041631" z3="2.60078059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.15210267" y3="-0.88407246" z3="1.88562522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37878042" y3="0.60842534" z3="2.81354152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3652576" y3="-0.95495804" z3="3.90072233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7104526" y3="-1.82384402" z3="3.69033307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30167867" y3="-1.3840278" z3="4.2925279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74178553" y3="-0.09295666" z3="4.99249741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2304449" y3="0.90471766" z3="5.04852026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67769905" y3="0.11477062" z3="4.77403276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84680498" y3="-0.6874814" z3="6.40085184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09134821" y3="-0.47914425" z3="8.80800325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07234505" y3="-0.77631447" z3="9.23020154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68926494" y3="0.29937496" z3="9.48814406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18573899" y3="-1.72202486" z3="8.86805391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64770092" y3="-2.49623367" z3="8.22786293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17901203" y3="-2.11745335" z3="9.90446917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24846808" y3="-1.46841184" z3="8.40275194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.75301395" y3="-0.77960432" z3="9.11207532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20929104" y3="-0.93929283" z3="7.43378823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.09860143" y3="-2.73175945" z3="8.23087747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.08937443" y3="-2.44695312" z3="7.82954207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62602505" y3="-3.37531696" z3="7.46259037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.29733747" y3="-3.54462725" z3="9.50990976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73649726" y3="-2.91850937" z3="10.31332057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.33739415" y3="-3.9451894" z3="9.88756387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97688948" y3="-4.40237932" z3="9.34049575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50226521" y3="-1.73179051" z3="6.59430054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28454095" y3="0.10708915" z3="7.43146752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56306188" y3="0.86934041" z3="7.11479195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.25508137" y3="0.25405019" z3="5.81796718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.4762726" y3="0.75387975" z3="5.22074885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.21504718" y3="0.329914" z3="5.27429816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.9798459" y3="-0.8122856" z3="5.90583208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33765218" y3="0.90310185" z3="7.19715186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53272079" y3="1.98618867" z3="7.07995925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19814634" y3="0.47191641" z3="7.74243143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08103839" y3="0.70381995" z3="8.04883672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8102527" y3="-0.36785399" z3="8.02613559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31061794" y3="0.9520957" z3="9.1041476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88778023" y3="1.58341264" z3="7.61922629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9518733" y3="2.29841411" z3="6.6056259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29239167" y3="1.94222824" z3="8.49921466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4154,.4013,1.9355;-1.6564,-.3789,1.7365;-1.9473,1.1638,2.5819;-2.6653,.8844,.9728;-3.6535,-.2004,2.6008;-4.1521,-.8841,1.8856;-4.3788,.6084,2.8135;-3.3653,-.955,3.9007;-2.7105,-1.8238,3.6903;-4.3017,-1.384,4.2925;-2.7418,-.093,4.9925;-3.2304,.9047,5.0485;-1.6777,.1148,4.774;-2.8468,-.6875,6.4009;-2.0913,-.4791,8.808;-3.0723,-.7763,9.2302;-1.6893,.2994,9.4881;-1.1857,-1.722,8.8681;-1.6477,-2.4962,8.2279;-1.179,-2.1175,9.9045;.2485,-1.4684,8.4028;.753,-.7796,9.1121;.2093,-.9393,7.4338;1.0986,-2.7318,8.2309;2.0894,-2.447,7.8295;.626,-3.3753,7.4626;1.2973,-3.5446,9.5099;1.7365,-2.9185,10.3133;.3374,-3.9452,9.8876;1.9769,-4.4024,9.3405;-3.5023,-1.7318,6.5943;-2.2845,.1071,7.4315;-1.5631,.8693,7.1148;-6.2551,.2541,5.818;-5.4763,.7539,5.2207;-7.215,.3299,5.2743;-5.9798,-.8123,5.9058;-6.3377,.9031,7.1972;-6.5327,1.9862,7.08;-7.1981,.4719,7.7424;-5.081,.7038,8.0488;-4.8103,-.3679,8.0261;-5.3106,.9521,9.1041;-3.8878,1.5834,7.6192;-3.9519,2.2984,6.6056;-3.2924,1.9422,8.4992;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722646730937</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">0.003112417212 0.000848256840 0.024156133434 0.008513524885</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="132">-0.040944333 -0.001713620 0.000246316 0.000705619 0.000901466 0.001466506 0.001787807 0.002303723 0.002616343 0.002881705 0.003494546 0.005948001 0.006336667 0.007070811 0.008523754 0.010055416 0.010896081 0.012354261 0.014867903 0.015632976 0.017024820 0.018735915 0.020344478 0.021010507 0.024113118 0.026271530 0.027219312 0.029268583 0.033715708 0.033920611 0.036067537 0.036290518 0.040926990 0.045371930 0.046482661 0.048459691 0.050228882 0.051757860 0.051843228 0.052197835 0.052726197 0.057671780 0.058127422 0.060160189 0.062072340 0.066548327 0.067780809 0.070322030 0.071314126 0.074272140 0.076494917 0.078242815 0.078613907 0.081604223 0.082570537 0.087059421 0.089564053 0.093620735 0.098857375 0.105792779 0.107248361 0.110836999 0.112345362 0.113262967 0.118619787 0.127027466 0.129067899 0.135005690 0.139276722 0.142264978 0.144123238 0.149258239 0.151244799 0.155036369 0.163051965 0.167027379 0.172236224 0.179524020 0.180339283 0.189992166 0.199433432 0.209028890 0.217130019 0.224573474 0.231779056 0.242858159 0.257800420 0.264460526 0.279793815 0.307182461 0.314903068 0.327848967 0.363223777 0.421869886 0.433984533 0.472193435 0.526884308 0.595589093 0.600958558 0.629058234 0.651370880 0.691416664 0.698506507 0.757940994 0.762909681 0.769606095 0.775803360 0.780355065 0.781480229 0.787709346 0.803746849 0.805803342 0.819488209 0.824812831 0.844914394 0.848686997 0.852829765 0.858093412 0.873452813 0.886412001 0.900765442 0.903557281 0.912635246 0.915200353 0.935359955 0.969566396 0.979068472 0.990266430 1.017608324 1.041743167 1.382442487 1.531690197</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">128</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40444748" y3="0.38829755" z3="1.93371681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65618798" y3="-0.40308933" z3="1.7380826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.92604297" y3="1.14568819" z3="2.57854675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.64563694" y3="0.87278437" z3="0.96950231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65206205" y3="-0.19364805" z3="2.59873002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16074039" y3="-0.86996398" z3="1.88413085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.36462181" y3="0.62665006" z3="2.80953558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37635669" y3="-0.9507014" z3="3.90017071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73152084" y3="-1.82766768" z3="3.69242057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31897254" y3="-1.3680265" z3="4.29002793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74520151" y3="-0.09501931" z3="4.99223358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.22789395" y3="0.90527593" z3="5.04988937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68032978" y3="0.10584798" z3="4.77175954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85077503" y3="-0.69185766" z3="6.39979794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09305475" y3="-0.48895279" z3="8.80701278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07307889" y3="-0.79038572" z3="9.22469644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69046111" y3="0.29087618" z3="9.48942749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18305682" y3="-1.73037039" z3="8.8657413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64300535" y3="-2.50570319" z3="8.22337452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17658558" y3="-2.12838017" z3="9.90040002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24958988" y3="-1.46872898" z3="8.40386394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.75103696" y3="-0.77695515" z3="9.114693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20764733" y3="-0.94037487" z3="7.43433655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1089901" y3="-2.72380303" z3="8.23451499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.09962635" y3="-2.43204449" z3="7.83699077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.64965375" y3="-3.36809385" z3="7.4645085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.30877303" y3="-3.53862638" z3="9.51230636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73031958" y3="-2.91440733" z3="10.31789572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.35574041" y3="-3.95103216" z3="9.87767977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99618475" y3="-4.38716908" z3="9.3481521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50906446" y3="-1.73514252" z3="6.59180456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28371475" y3="0.09814462" z3="7.43052121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5640078" y3="0.86279022" z3="7.11456454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.26335811" y3="0.2657655" z3="5.81726827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48105243" y3="0.76369576" z3="5.22438862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.22513028" y3="0.34686846" z3="5.27498618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99187169" y3="-0.80182219" z3="5.89746336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34411469" y3="0.9104495" z3="7.20024858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53580668" y3="1.99103167" z3="7.0894322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21197244" y3="0.48752395" z3="7.7501342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08689163" y3="0.70084341" z3="8.05048219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81863767" y3="-0.37314085" z3="8.0225116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3103842" y3="0.94679734" z3="9.10761648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8943584" y3="1.58219064" z3="7.61941919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95642801" y3="2.29589707" z3="6.60528426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29470529" y3="1.93814487" z3="8.49762399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4044,.3883,1.9337;-1.6562,-.4031,1.7381;-1.926,1.1457,2.5785;-2.6456,.8728,.9695;-3.6521,-.1936,2.5987;-4.1607,-.87,1.8841;-4.3646,.6267,2.8095;-3.3764,-.9507,3.9002;-2.7315,-1.8277,3.6924;-4.319,-1.368,4.29;-2.7452,-.095,4.9922;-3.2279,.9053,5.0499;-1.6803,.1058,4.7718;-2.8508,-.6919,6.3998;-2.0931,-.489,8.807;-3.0731,-.7904,9.2247;-1.6905,.2909,9.4894;-1.1831,-1.7304,8.8657;-1.643,-2.5057,8.2234;-1.1766,-2.1284,9.9004;.2496,-1.4687,8.4039;.751,-.777,9.1147;.2076,-.9404,7.4343;1.109,-2.7238,8.2345;2.0996,-2.432,7.837;.6497,-3.3681,7.4645;1.3088,-3.5386,9.5123;1.7303,-2.9144,10.3179;.3557,-3.951,9.8777;1.9962,-4.3872,9.3482;-3.5091,-1.7351,6.5918;-2.2837,.0981,7.4305;-1.564,.8628,7.1146;-6.2634,.2658,5.8173;-5.4811,.7637,5.2244;-7.2251,.3469,5.275;-5.9919,-.8018,5.8975;-6.3441,.9104,7.2002;-6.5358,1.991,7.0894;-7.212,.4875,7.7501;-5.0869,.7008,8.0505;-4.8186,-.3731,8.0225;-5.3104,.9468,9.1076;-3.8944,1.5822,7.6194;-3.9564,2.2959,6.6053;-3.2947,1.9381,8.4976;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722636032597</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">0.004174545340 0.001023825151 0.030011845006 0.008511644015</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="132">-0.040916804 -0.002981583 0.000254291 0.000712161 0.000892844 0.001453142 0.001823945 0.002334544 0.002615084 0.002780430 0.003630554 0.005966624 0.006338795 0.007075801 0.008648084 0.010204422 0.010963009 0.012395437 0.015200154 0.016106321 0.017414695 0.018899995 0.020360078 0.021569159 0.024099905 0.026275472 0.027221645 0.029284039 0.033726707 0.033928153 0.036079352 0.036292902 0.040987826 0.045454983 0.046498723 0.048453287 0.050251853 0.051757455 0.051855825 0.052198588 0.052733545 0.057714239 0.058131061 0.060298697 0.062141143 0.066582879 0.067884172 0.070326152 0.071328396 0.074282335 0.076492757 0.078304791 0.078651776 0.081609863 0.082630571 0.087223471 0.089587433 0.093748369 0.098858188 0.106044771 0.107399417 0.110844220 0.112345792 0.113258139 0.118711355 0.127332964 0.129126770 0.135046313 0.139288584 0.142312724 0.144195957 0.149293916 0.151274214 0.155123471 0.163201338 0.167130262 0.172340403 0.179540653 0.180373353 0.190176852 0.200094298 0.209055526 0.217129716 0.225187961 0.231893178 0.243001065 0.257802861 0.264492457 0.279847189 0.307302142 0.315090424 0.327985697 0.363512871 0.421880800 0.434123419 0.472213264 0.526975081 0.596107957 0.601115775 0.629249454 0.651470445 0.691414527 0.698737626 0.757980200 0.763087013 0.769675477 0.775812896 0.780676584 0.781721009 0.787711238 0.803842535 0.806862440 0.819491842 0.824839804 0.845232284 0.848687057 0.852841840 0.858114957 0.874589595 0.887043010 0.900856148 0.903703297 0.912639770 0.915218003 0.935369465 0.969986750 0.979097969 0.990313328 1.017929106 1.041747292 1.382480613 1.531703619</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">129</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.39593683" y3="0.3780475" z3="1.93125708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65692149" y3="-0.42151946" z3="1.73703116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.90995135" y3="1.13030112" z3="2.5759923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.63095914" y3="0.86389988" z3="0.96617973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.64979908" y3="-0.19000344" z3="2.59557853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16463328" y3="-0.86109086" z3="1.88067435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.35418204" y3="0.63741138" z3="2.80566515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.383376" y3="-0.9489456" z3="3.89770115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74538454" y3="-1.83079657" z3="3.6920576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32993606" y3="-1.35795146" z3="4.28490552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74867254" y3="-0.09723365" z3="4.99046588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2292914" y3="0.90362189" z3="5.04857061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68382645" y3="0.10114944" z3="4.76836023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85302119" y3="-0.69634271" z3="6.39771755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09355168" y3="-0.49978961" z3="8.80353138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07399425" y3="-0.80667354" z3="9.21322502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70342173" y3="0.27670559" z3="9.49027408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17942119" y3="-1.73625858" z3="8.8629811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62779057" y3="-2.50665669" z3="8.21314258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.175915" y3="-2.1421442" z3="9.89398055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25430434" y3="-1.46539236" z3="8.41150579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.74246718" y3="-0.77609287" z3="9.12706981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21188973" y3="-0.93228537" z3="7.44516149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11888333" y3="-2.72082267" z3="8.23844519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1104003" y3="-2.42687716" z3="7.83951785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65285297" y3="-3.36838807" z3="7.46636956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.32066116" y3="-3.5328806" z3="9.51717892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74892922" y3="-2.90265502" z3="10.32285361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.36371232" y3="-3.94423037" z3="9.89008781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01058652" y3="-4.38103911" z3="9.35073207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5169414" y3="-1.7372974" z3="6.58853075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27812391" y3="0.08698257" z3="7.4271062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56204625" y3="0.85558226" z3="7.11292747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27948199" y3="0.28103069" z3="5.82092102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49489382" y3="0.77666823" z3="5.22644228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24010096" y3="0.37688031" z3="5.28093582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01631972" y3="-0.78864864" z3="5.89263922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35076958" y3="0.91499414" z3="7.20780123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54067346" y3="2.00083719" z3="7.10216391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21031719" y3="0.48465365" z3="7.7520745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08829443" y3="0.69939111" z3="8.0475747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82029623" y3="-0.3716293" z3="8.00572564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3077248" y3="0.93388572" z3="9.10666727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90001416" y3="1.58366659" z3="7.62139701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95894643" y3="2.2972508" z3="6.60920145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29372574" y3="1.93114149" z3="8.49756608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3959,.378,1.9313;-1.6569,-.4215,1.737;-1.91,1.1303,2.576;-2.631,.8639,.9662;-3.6498,-.19,2.5956;-4.1646,-.8611,1.8807;-4.3542,.6374,2.8057;-3.3834,-.9489,3.8977;-2.7454,-1.8308,3.6921;-4.3299,-1.358,4.2849;-2.7487,-.0972,4.9905;-3.2293,.9036,5.0486;-1.6838,.1011,4.7684;-2.853,-.6963,6.3977;-2.0936,-.4998,8.8035;-3.074,-.8067,9.2132;-1.7034,.2767,9.4903;-1.1794,-1.7363,8.863;-1.6278,-2.5067,8.2131;-1.1759,-2.1421,9.894;.2543,-1.4654,8.4115;.7425,-.7761,9.1271;.2119,-.9323,7.4452;1.1189,-2.7208,8.2384;2.1104,-2.4269,7.8395;.6529,-3.3684,7.4664;1.3207,-3.5329,9.5172;1.7489,-2.9027,10.3229;.3637,-3.9442,9.8901;2.0106,-4.381,9.3507;-3.5169,-1.7373,6.5885;-2.2781,.087,7.4271;-1.562,.8556,7.1129;-6.2795,.281,5.8209;-5.4949,.7767,5.2264;-7.2401,.3769,5.2809;-6.0163,-.7886,5.8926;-6.3508,.915,7.2078;-6.5407,2.0008,7.1022;-7.2103,.4847,7.7521;-5.0883,.6994,8.0476;-4.8203,-.3716,8.0057;-5.3077,.9339,9.1067;-3.9,1.5837,7.6214;-3.9589,2.2973,6.6092;-3.2937,1.9311,8.4976;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722637112784</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">0.005684208711 0.001218114685 0.028095415939 0.008511301822</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="132">-0.041468511 -0.003177390 0.000264967 0.000734903 0.000890982 0.001448089 0.001790199 0.002337466 0.002621921 0.002721523 0.003784268 0.005971412 0.006381383 0.007091421 0.008762333 0.010314035 0.010959012 0.012446938 0.015305126 0.016342128 0.017841246 0.019057369 0.020380995 0.021830159 0.024183889 0.026278310 0.027222607 0.029491156 0.033725974 0.033927422 0.036110434 0.036302733 0.041325527 0.045486328 0.046496814 0.048501251 0.050247822 0.051766448 0.051850550 0.052198849 0.052748006 0.057986880 0.058128477 0.060560412 0.062143398 0.066662760 0.068298230 0.070328506 0.071410340 0.074285586 0.076501531 0.078501373 0.078685706 0.081628765 0.082746352 0.087380168 0.089584171 0.093812671 0.098858633 0.106348233 0.107417897 0.110848085 0.112354096 0.113308414 0.119218729 0.127653439 0.129203425 0.135153448 0.139290361 0.142338954 0.144233040 0.149376917 0.151291644 0.155221049 0.163416437 0.167210019 0.172441230 0.179565406 0.180629719 0.190362019 0.201378429 0.209123004 0.217138821 0.225827601 0.232045283 0.243094951 0.257806708 0.264502189 0.279934283 0.307412473 0.315412983 0.328265630 0.363935511 0.421888543 0.434189883 0.472221460 0.526978654 0.596806799 0.601197097 0.629280790 0.651470064 0.691416350 0.699681102 0.757982820 0.763095726 0.769854029 0.775859301 0.781084017 0.782709896 0.787714289 0.803868918 0.809133662 0.819492293 0.824839941 0.845424153 0.848698951 0.852852930 0.858120569 0.876648808 0.887967961 0.900917298 0.903850847 0.912665137 0.915256203 0.935442936 0.970331244 0.979187172 0.990393042 1.018366799 1.042029747 1.382484661 1.531708531</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">130</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.3883313" y3="0.36897624" z3="1.92705679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65454902" y3="-0.43577563" z3="1.73301159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.89694239" y3="1.11739737" z3="2.57207526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.61845179" y3="0.85687504" z3="0.96200927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.64724936" y3="-0.18905432" z3="2.58991051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16527335" y3="-0.85766978" z3="1.87505097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34592522" y3="0.64358888" z3="2.79682291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38913996" y3="-0.94739049" z3="3.89389381">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75575278" y3="-1.83311511" z3="3.69088306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33923681" y3="-1.35098152" z3="4.27921299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75191423" y3="-0.09831203" z3="4.98744616">
                           <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="a13" x3="-1.68712673" y3="0.09957605" z3="4.76391156">
                           <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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                        </atom>
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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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18184977" y3="-1.74579069" z3="8.85835657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18043693" y3="-2.15129308" z3="9.89125582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25304585" y3="-1.46871122" z3="8.40832248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11485159" y3="-2.40910263" z3="7.85135384">
                           <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="a27" x3="1.33064929" y3="-3.5223586" z3="9.52471634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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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">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27972916" y3="0.077934" z3="7.42462298">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56328948" y3="0.84722354" z3="7.1148036">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.2542959" y3="0.40461297" z3="5.28753697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03697146" y3="-0.77343332" z3="5.88743296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53548505" y3="2.00810892" z3="7.11915494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21710863" y3="0.4983407" z3="7.76692808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08878842" y3="0.69227648" z3="8.04731134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82073523" y3="-0.37986342" z3="7.9951819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3030917" y3="0.91977499" z3="9.11167424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90075402" y3="1.57823518" z3="7.62330147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9582628" y3="2.29415554" z3="6.61322851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29035655" y3="1.92023178" z3="8.49943119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3883,.369,1.9271;-1.6545,-.4358,1.733;-1.8969,1.1174,2.5721;-2.6185,.8569,.962;-3.6472,-.1891,2.5899;-4.1653,-.8577,1.8751;-4.3459,.6436,2.7968;-3.3891,-.9474,3.8939;-2.7558,-1.8331,3.6909;-4.3392,-1.351,4.2792;-2.7519,-.0983,4.9874;-3.2322,.9026,5.048;-1.6871,.0996,4.7639;-2.8553,-.7007,6.3933;-2.0996,-.5116,8.8001;-3.0819,-.8209,9.2079;-1.7073,.2669,9.4902;-1.1818,-1.7458,8.8584;-1.6324,-2.5192,8.2054;-1.1804,-2.1513,9.8913;.253,-1.4687,8.4083;.7426,-.7737,9.1268;.2158,-.9351,7.4421;1.127,-2.7138,8.2436;2.1149,-2.4091,7.8514;.6809,-3.3646,7.4727;1.3306,-3.5224,9.5247;1.7468,-2.8907,10.3301;.3793,-3.942,9.8908;2.0259,-4.3673,9.3619;-3.5218,-1.7411,6.5816;-2.2797,.0779,7.4246;-1.5633,.8472,7.1148;-6.2906,.299,5.8224;-5.5062,.7951,5.2308;-7.2543,.4046,5.2875;-6.037,-.7734,5.8874;-6.3524,.923,7.2143;-6.5355,2.0081,7.1192;-7.2171,.4983,7.7669;-5.0888,.6923,8.0473;-4.8207,-.3799,7.9952;-5.3031,.9198,9.1117;-3.9008,1.5782,7.6233;-3.9583,2.2942,6.6132;-3.2904,1.9202,8.4994;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722666193900</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">0.004710898808 0.001025895696 0.031766241058 0.008513467602</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="132">-0.041485547 -0.002385950 0.000251485 0.000736766 0.000889553 0.001474049 0.001795822 0.002351854 0.002634242 0.002678374 0.003838424 0.005990247 0.006377335 0.007189144 0.008887118 0.010309280 0.011026107 0.012440975 0.015333460 0.016363033 0.017895324 0.019148358 0.020411274 0.021812444 0.024314487 0.026289614 0.027231294 0.029780562 0.033734034 0.033927179 0.036136476 0.036314503 0.041882219 0.045498609 0.046497553 0.048503763 0.050251790 0.051784995 0.051851636 0.052206021 0.052754568 0.058107087 0.058207093 0.060795981 0.062146763 0.066676481 0.068733542 0.070332645 0.071647247 0.074288824 0.076513085 0.078649815 0.078902255 0.081653513 0.082853835 0.087427229 0.089584318 0.093907431 0.098859718 0.106542351 0.107426551 0.110850916 0.112372259 0.113349905 0.119838878 0.127723026 0.129220690 0.135241509 0.139316616 0.142346531 0.144283339 0.149648368 0.151312960 0.155265527 0.163552516 0.167415157 0.172558017 0.179596193 0.180960267 0.190611139 0.202516842 0.209130692 0.217146246 0.226065158 0.232116415 0.243114808 0.257868082 0.264525711 0.279999086 0.307448228 0.315513746 0.328442054 0.364197117 0.421945757 0.434194029 0.472377640 0.527142521 0.596942060 0.601200026 0.629312041 0.651526474 0.691416292 0.700396819 0.758028660 0.763164259 0.769902902 0.775889474 0.781340810 0.783833070 0.787719823 0.803893797 0.810967805 0.819670604 0.824871771 0.845431221 0.848700782 0.852908344 0.858187551 0.878848810 0.888798750 0.901014657 0.904394727 0.912689768 0.915267042 0.935663554 0.970892627 0.979293189 0.990418000 1.018442777 1.042356613 1.382540120 1.531720116</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">131</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38359495" y3="0.36065138" z3="1.92074791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65381338" y3="-0.44810362" z3="1.72972838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.88928586" y3="1.1081576" z3="2.5646919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.61028454" y3="0.84745574" z3="0.95411519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.64627841" y3="-0.19004368" z3="2.58302398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16569004" y3="-0.8584544" z3="1.86910046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.3421245" y3="0.64611675" z3="2.78590578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39434941" y3="-0.9462423" z3="3.88971216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.763704" y3="-1.8347892" z3="3.69044198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34687232" y3="-1.34499442" z3="4.27387748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75696228" y3="-0.09795041" z3="4.98352618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23767597" y3="0.90253004" z3="5.04539243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69238913" y3="0.1004239" z3="4.76000895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85992914" y3="-0.70365072" z3="6.38811961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10086652" y3="-0.52495756" z3="8.79418104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08426357" y3="-0.83807857" z3="9.19514505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71798492" y3="0.2490764" z3="9.48915122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17977491" y3="-1.75672884" z3="8.85144936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61763427" y3="-2.52484417" z3="8.19072812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18389634" y3="-2.17201817" z3="9.87843075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25412492" y3="-1.46744696" z3="8.41505697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72618343" y3="-0.77150668" z3="9.13541229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21540261" y3="-0.93519996" z3="7.44732165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13768523" y3="-2.70785128" z3="8.25154519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.12667139" y3="-2.39945261" z3="7.86036405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.68712478" y3="-3.36253206" z3="7.47704451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34122633" y3="-3.51500899" z3="9.53309875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75189662" y3="-2.87730429" z3="10.33843274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38843671" y3="-3.93752562" z3="9.89908364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04319017" y3="-4.35214189" z3="9.37758588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52992512" y3="-1.74212363" z3="6.57426432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27789978" y3="0.06881458" z3="7.42040004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56158098" y3="0.83927628" z3="7.11214019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29931075" y3="0.31729863" z3="5.82602611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50881787" y3="0.80984714" z3="5.23758044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26266356" y3="0.43637921" z3="5.2937566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04989642" y3="-0.75646112" z3="5.88098242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35652955" y3="0.93029226" z3="7.22484772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53868772" y3="2.01759373" z3="7.13970408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21827731" y3="0.50154239" z3="7.77080709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08836335" y3="0.69059766" z3="8.05130961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82434089" y3="-0.38164441" z3="7.98827685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29532499" y3="0.90579649" z3="9.11686969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90126304" y3="1.57720402" z3="7.62758364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95872403" y3="2.29520724" z3="6.61896632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28693119" y3="1.91325034" z3="8.50194952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3836,.3607,1.9207;-1.6538,-.4481,1.7297;-1.8893,1.1082,2.5647;-2.6103,.8475,.9541;-3.6463,-.19,2.583;-4.1657,-.8585,1.8691;-4.3421,.6461,2.7859;-3.3943,-.9462,3.8897;-2.7637,-1.8348,3.6904;-4.3469,-1.345,4.2739;-2.757,-.098,4.9835;-3.2377,.9025,5.0454;-1.6924,.1004,4.76;-2.8599,-.7037,6.3881;-2.1009,-.525,8.7942;-3.0843,-.8381,9.1951;-1.718,.2491,9.4892;-1.1798,-1.7567,8.8514;-1.6176,-2.5248,8.1907;-1.1839,-2.172,9.8784;.2541,-1.4674,8.4151;.7262,-.7715,9.1354;.2154,-.9352,7.4473;1.1377,-2.7079,8.2515;2.1267,-2.3995,7.8604;.6871,-3.3625,7.477;1.3412,-3.515,9.5331;1.7519,-2.8773,10.3384;.3884,-3.9375,9.8991;2.0432,-4.3521,9.3776;-3.5299,-1.7421,6.5743;-2.2779,.0688,7.4204;-1.5616,.8393,7.1121;-6.2993,.3173,5.826;-5.5088,.8098,5.2376;-7.2627,.4364,5.2938;-6.0499,-.7565,5.881;-6.3565,.9303,7.2248;-6.5387,2.0176,7.1397;-7.2183,.5015,7.7708;-5.0884,.6906,8.0513;-4.8243,-.3816,7.9883;-5.2953,.9058,9.1169;-3.9013,1.5772,7.6276;-3.9587,2.2952,6.619;-3.2869,1.9133,8.5019;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722694205532</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">0.004011576096 0.000892346618 0.027348635953 0.008512634601</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="132">-0.041510900 -0.001598093 0.000246029 0.000745661 0.000894597 0.001474422 0.001802676 0.002351526 0.002628017 0.002644756 0.003856489 0.006026016 0.006377797 0.007200406 0.008932939 0.010313717 0.011067829 0.012460429 0.015359121 0.016360881 0.017896905 0.019151013 0.020444173 0.021908572 0.024376012 0.026317980 0.027235616 0.029929767 0.033736141 0.033927005 0.036174381 0.036345899 0.042303945 0.045503580 0.046498653 0.048511393 0.050252391 0.051795837 0.051871938 0.052224745 0.052754713 0.058105312 0.058222206 0.060905221 0.062193108 0.066683159 0.068770498 0.070335554 0.071927838 0.074289914 0.076524022 0.078670690 0.079279113 0.081672276 0.082874954 0.087433876 0.089587849 0.094035395 0.098863084 0.106647382 0.107563293 0.110852134 0.112373800 0.113351533 0.120288296 0.127736942 0.129223193 0.135300710 0.139408259 0.142351312 0.144300788 0.149960580 0.151385304 0.155306890 0.163619173 0.167493510 0.172648317 0.179621460 0.181194951 0.190771517 0.203213753 0.209155631 0.217151300 0.226163993 0.232155568 0.243162052 0.257880068 0.264570492 0.280022677 0.307447107 0.315541727 0.328457949 0.364242238 0.421943914 0.434195335 0.472420940 0.527322447 0.596956702 0.601277380 0.629461287 0.651602919 0.691477196 0.700752558 0.758036468 0.763229110 0.769917632 0.775910378 0.781406447 0.785031719 0.787728011 0.803893603 0.811649763 0.820293561 0.824877327 0.845436817 0.848701645 0.853140888 0.858215617 0.880449763 0.889641239 0.901059647 0.905100588 0.912702090 0.915327926 0.935686722 0.970924840 0.979380267 0.990545195 1.018482937 1.042722698 1.382665731 1.531720983</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">132</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.3807987" y3="0.35498395" z3="1.91424418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65247634" y3="-0.45610506" z3="1.72770196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.88629788" y3="1.1037052" z3="2.55664727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60375951" y3="0.83863938" z3="0.9453819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.64619022" y3="-0.19027824" z3="2.57518264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16531615" y3="-0.85914636" z3="1.86152329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34030939" y3="0.64810557" z3="2.77420333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39991196" y3="-0.94413141" z3="3.88408421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77111034" y3="-1.83470817" z3="3.6884675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3545501" y3="-1.33984543" z3="4.2656455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76354818" y3="-0.09652797" z3="4.97909922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24574071" y3="0.90326424" z3="5.04328534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69933392" y3="0.10415149" z3="4.7555501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86546985" y3="-0.70597865" z3="6.38235755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10768744" y3="-0.53723862" z3="8.78913017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08922636" y3="-0.8572027" z3="9.18432127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72552514" y3="0.2363606" z3="9.48894562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18184736" y3="-1.76429148" z3="8.84305024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61785866" y3="-2.53300379" z3="8.17668142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18731726" y3="-2.18296923" z3="9.8703375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25492115" y3="-1.46926309" z3="8.41298607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72443248" y3="-0.76906704" z3="9.13774806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22211026" y3="-0.93556731" z3="7.44692194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14582484" y3="-2.70578855" z3="8.25991792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13505574" y3="-2.39279072" z3="7.87036201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71175933" y3="-3.36771691" z3="7.49019029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3504599" y3="-3.50297853" z3="9.54792116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75712479" y3="-2.86066509" z3="10.3521312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.40139814" y3="-3.93060302" z3="9.91159736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05566308" y3="-4.34353865" z3="9.39319685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53848118" y3="-1.7431941" z3="6.56602212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28208422" y3="0.06159101" z3="7.41703991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56255846" y3="0.83017992" z3="7.11159428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.3069988" y3="0.33554126" z3="5.82935694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51775887" y3="0.83051777" z3="5.24315248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27201087" y3="0.46372785" z3="5.30138999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0659047" y3="-0.74054598" z3="5.8773454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35498644" y3="0.93653587" z3="7.23177136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53207564" y3="2.02648748" z3="7.15546012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21705199" y3="0.50707475" z3="7.77987448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08687855" y3="0.68408215" z3="8.05016664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82535948" y3="-0.38712015" z3="7.97572827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29151389" y3="0.8897179" z3="9.12062594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8981166" y3="1.57041048" z3="7.63224601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9544337" y3="2.29469549" z3="6.62862437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28222969" y3="1.90095015" z3="8.50867686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3808,.355,1.9142;-1.6525,-.4561,1.7277;-1.8863,1.1037,2.5566;-2.6038,.8386,.9454;-3.6462,-.1903,2.5752;-4.1653,-.8591,1.8615;-4.3403,.6481,2.7742;-3.3999,-.9441,3.8841;-2.7711,-1.8347,3.6885;-4.3546,-1.3398,4.2656;-2.7635,-.0965,4.9791;-3.2457,.9033,5.0433;-1.6993,.1042,4.7556;-2.8655,-.706,6.3824;-2.1077,-.5372,8.7891;-3.0892,-.8572,9.1843;-1.7255,.2364,9.4889;-1.1818,-1.7643,8.8431;-1.6179,-2.533,8.1767;-1.1873,-2.183,9.8703;.2549,-1.4693,8.413;.7244,-.7691,9.1377;.2221,-.9356,7.4469;1.1458,-2.7058,8.2599;2.1351,-2.3928,7.8704;.7118,-3.3677,7.4902;1.3505,-3.503,9.5479;1.7571,-2.8607,10.3521;.4014,-3.9306,9.9116;2.0557,-4.3435,9.3932;-3.5385,-1.7432,6.566;-2.2821,.0616,7.417;-1.5626,.8302,7.1116;-6.307,.3355,5.8294;-5.5178,.8305,5.2432;-7.272,.4637,5.3014;-6.0659,-.7405,5.8773;-6.355,.9365,7.2318;-6.5321,2.0265,7.1555;-7.2171,.5071,7.7799;-5.0869,.6841,8.0502;-4.8254,-.3871,7.9757;-5.2915,.8897,9.1206;-3.8981,1.5704,7.6322;-3.9544,2.2947,6.6286;-3.2822,1.901,8.5087;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722700947730</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">0.004642246045 0.000901341820 0.026236265660 0.008512602264</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="132">-0.041400767 -0.001667377 0.000238124 0.000747087 0.000903710 0.001478101 0.001809745 0.002358300 0.002618860 0.002641853 0.003855435 0.006046901 0.006374613 0.007206563 0.008943759 0.010338335 0.011087065 0.012479456 0.015351258 0.016380116 0.017934062 0.019167616 0.020439848 0.022109168 0.024380466 0.026325942 0.027242939 0.029941762 0.033744231 0.033941130 0.036194188 0.036371641 0.042569926 0.045505546 0.046499914 0.048568799 0.050261094 0.051798333 0.051931704 0.052260705 0.052755739 0.058124766 0.058225454 0.060932636 0.062204219 0.066808347 0.068776480 0.070338398 0.072099195 0.074295450 0.076526868 0.078685907 0.079580301 0.081693370 0.082883838 0.087499293 0.089664056 0.094285897 0.098870288 0.106821817 0.107712974 0.110861111 0.112374919 0.113378120 0.120527475 0.127743378 0.129230277 0.135305349 0.139517734 0.142395608 0.144301007 0.150118806 0.151545888 0.155389861 0.163707435 0.167536004 0.172711890 0.179657160 0.181266356 0.190874337 0.203520841 0.209317227 0.217150170 0.226184499 0.232166957 0.243220359 0.257939333 0.264675087 0.280256875 0.307479533 0.315589678 0.328483664 0.364259638 0.421961394 0.434355370 0.472471600 0.527363415 0.597108091 0.601328689 0.629504667 0.651607347 0.691566662 0.701008011 0.758037932 0.763240248 0.770048193 0.775918507 0.781543582 0.786062053 0.787802403 0.803898346 0.811644935 0.821457700 0.824880340 0.845528408 0.848729068 0.853279121 0.858272303 0.881997538 0.889687824 0.901068485 0.905420391 0.912718714 0.915334838 0.935694505 0.970947360 0.979425350 0.990714189 1.018540082 1.042968597 1.382708274 1.531723275</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">133</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.37920537" y3="0.35108913" z3="1.90876734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64950693" y3="-0.46099996" z3="1.72961091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.88739494" y3="1.10344303" z3="2.54914837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.59819801" y3="0.82951123" z3="0.9362943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.64775566" y3="-0.19044382" z3="2.56714898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16578672" y3="-0.86053697" z3="1.85368333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34141216" y3="0.64966866" z3="2.76173064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40704044" y3="-0.94187133" z3="3.87840814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77957456" y3="-1.83447034" z3="3.68618379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36399101" y3="-1.33471664" z3="4.25821723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77107338" y3="-0.09470904" z3="4.97420518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25407348" y3="0.90467357" z3="5.04192114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70698727" y3="0.10782946" z3="4.75095555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87217461" y3="-0.70777426" z3="6.37537458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11062187" y3="-0.55003579" z3="8.78140993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09550861" y3="-0.87133151" z3="9.17650154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73565966" y3="0.21995909" z3="9.48527607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18240423" y3="-1.77662608" z3="8.83343236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60861395" y3="-2.54278306" z3="8.16188382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19359741" y3="-2.20029667" z3="9.8576848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25492778" y3="-1.47376149" z3="8.4129983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71002685" y3="-0.76825476" z3="9.13683393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22451982" y3="-0.94534811" z3="7.44288779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15660633" y3="-2.70307333" z3="8.26873145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14173253" y3="-2.38180654" z3="7.88654666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72334713" y3="-3.37037621" z3="7.49646286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36131053" y3="-3.49496552" z3="9.55991617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7569303" y3="-2.84327403" z3="10.36060641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41110879" y3="-3.92548429" z3="9.92617364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07572704" y3="-4.32190487" z3="9.41943312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54599244" y3="-1.74421685" z3="6.55682457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28704405" y3="0.05679267" z3="7.41312896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56346559" y3="0.82219981" z3="7.10962102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.30963749" y3="0.35078496" z3="5.83187641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51853048" y3="0.84563921" z3="5.24681016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27448384" y3="0.48691923" z3="5.30660686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07248039" y3="-0.72627792" z3="5.87297402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35364634" y3="0.94429387" z3="7.23872421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52475342" y3="2.03288382" z3="7.17171329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21714924" y3="0.51567495" z3="7.78618183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0842665" y3="0.68072609" z3="8.05513743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82846971" y3="-0.3932413" z3="7.97457959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28345963" y3="0.8782933" z3="9.12643294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8909144" y3="1.56351652" z3="7.6372745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9484379" y3="2.29331532" z3="6.63613001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27689417" y3="1.89182301" z3="8.51544413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3792,.3511,1.9088;-1.6495,-.461,1.7296;-1.8874,1.1034,2.5491;-2.5982,.8295,.9363;-3.6478,-.1904,2.5671;-4.1658,-.8605,1.8537;-4.3414,.6497,2.7617;-3.407,-.9419,3.8784;-2.7796,-1.8345,3.6862;-4.364,-1.3347,4.2582;-2.7711,-.0947,4.9742;-3.2541,.9047,5.0419;-1.707,.1078,4.751;-2.8722,-.7078,6.3754;-2.1106,-.55,8.7814;-3.0955,-.8713,9.1765;-1.7357,.22,9.4853;-1.1824,-1.7766,8.8334;-1.6086,-2.5428,8.1619;-1.1936,-2.2003,9.8577;.2549,-1.4738,8.413;.71,-.7683,9.1368;.2245,-.9453,7.4429;1.1566,-2.7031,8.2687;2.1417,-2.3818,7.8865;.7233,-3.3704,7.4965;1.3613,-3.495,9.5599;1.7569,-2.8433,10.3606;.4111,-3.9255,9.9262;2.0757,-4.3219,9.4194;-3.546,-1.7442,6.5568;-2.287,.0568,7.4131;-1.5635,.8222,7.1096;-6.3096,.3508,5.8319;-5.5185,.8456,5.2468;-7.2745,.4869,5.3066;-6.0725,-.7263,5.873;-6.3536,.9443,7.2387;-6.5248,2.0329,7.1717;-7.2171,.5157,7.7862;-5.0843,.6807,8.0551;-4.8285,-.3932,7.9746;-5.2835,.8783,9.1264;-3.8909,1.5635,7.6373;-3.9484,2.2933,6.6361;-3.2769,1.8918,8.5154;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722690431843</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">0.005883173521 0.001042732038 0.023959513817 0.008510495463</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="132">-0.041491935 -0.002485477 0.000236112 0.000756902 0.000901421 0.001480007 0.001809568 0.002361147 0.002616610 0.002643104 0.003854395 0.006047807 0.006373877 0.007202052 0.008940809 0.010335467 0.011092194 0.012499534 0.015347803 0.016445501 0.017962376 0.019224607 0.020440912 0.022204695 0.024384847 0.026325514 0.027248726 0.029959577 0.033791037 0.034002928 0.036226057 0.036454070 0.042678210 0.045515135 0.046503329 0.048657015 0.050301615 0.051798986 0.051952916 0.052310429 0.052758799 0.058137775 0.058307830 0.060938875 0.062220398 0.067104403 0.068824661 0.070337899 0.072175806 0.074297222 0.076527400 0.078694433 0.079759516 0.081711526 0.082887217 0.087587683 0.089891874 0.094742520 0.098889635 0.107147591 0.108063735 0.110868328 0.112375378 0.113604893 0.120687604 0.127781257 0.129255891 0.135305977 0.139691026 0.142490111 0.144309389 0.150185166 0.151833514 0.155569671 0.163836454 0.167548477 0.172770488 0.179744395 0.181312832 0.190967277 0.203752933 0.209479494 0.217150277 0.226220777 0.232185943 0.243250315 0.257953641 0.264695329 0.280473409 0.307529423 0.315635118 0.328630786 0.364342194 0.421966461 0.434523852 0.472503924 0.527364899 0.597287961 0.601332461 0.629506684 0.651630548 0.691619722 0.701025605 0.758123666 0.763286092 0.770298507 0.775926669 0.781658346 0.787078941 0.788137060 0.803908727 0.811916594 0.823080499 0.824930277 0.845530176 0.848762985 0.853528111 0.858352151 0.884214860 0.889785727 0.901084680 0.905632821 0.912766700 0.915351737 0.935791001 0.970949021 0.979510008 0.990750502 1.018792190 1.042998541 1.382726463 1.531731062</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">134</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.37980731" y3="0.34963457" z3="1.90404036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64928289" y3="-0.46324534" z3="1.73241007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.89122637" y3="1.10554288" z3="2.54284763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.59500566" y3="0.82274076" z3="0.92800482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6508812" y3="-0.18958171" z3="2.55981714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16707976" y3="-0.86092711" z3="1.84605549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.3447096" y3="0.65139074" z3="2.75038471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41462628" y3="-0.93947739" z3="3.87293153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.78884021" y3="-1.8337719" z3="3.6831747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37333524" y3="-1.32968997" z3="4.25067293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7792087" y3="-0.09365942" z3="4.97002507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26294969" y3="0.90527456" z3="5.04044025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7154002" y3="0.11059077" z3="4.74695793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87980834" y3="-0.71070953" z3="6.36956558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11708057" y3="-0.56496076" z3="8.77560563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09729082" y3="-0.89529102" z3="9.16075314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7421296" y3="0.2041451" z3="9.48475396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18306037" y3="-1.78637451" z3="8.8240805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60645213" y3="-2.55244297" z3="8.14679266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19545558" y3="-2.21587522" z3="9.84613351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25406098" y3="-1.47589712" z3="8.41180709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70315424" y3="-0.76405681" z3="9.13696531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22677186" y3="-0.95109376" z3="7.44022334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16364222" y3="-2.70060653" z3="8.28088229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15362669" y3="-2.38056407" z3="7.89173809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74409695" y3="-3.37842134" z3="7.51573733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37112611" y3="-3.47981324" z3="9.57970562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76457747" y3="-2.82373292" z3="10.37957147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42779304" y3="-3.91769918" z3="9.9399305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08871624" y3="-4.31418211" z3="9.43825825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55643964" y3="-1.7454723" z3="6.54832927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29165546" y3="0.0485672" z3="7.40969991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56364354" y3="0.81075865" z3="7.10745875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.31174637" y3="0.36613776" z3="5.83418634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.5198787" y3="0.8631704" z3="5.25263829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27757539" y3="0.50652106" z3="5.31088493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07447264" y3="-0.7120379" z3="5.86732961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35205122" y3="0.95090035" z3="7.24498552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52248724" y3="2.0436327" z3="7.18289042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21469551" y3="0.51913741" z3="7.78765764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08220689" y3="0.67910655" z3="8.05616769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83301146" y3="-0.39392905" z3="7.96776987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27983659" y3="0.87083347" z3="9.13016599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88541193" y3="1.55875399" z3="7.64165644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94177303" y3="2.29402795" z3="6.64422546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27101852" y3="1.88310251" z3="8.5215752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3798,.3496,1.904;-1.6493,-.4632,1.7324;-1.8912,1.1055,2.5428;-2.595,.8227,.928;-3.6509,-.1896,2.5598;-4.1671,-.8609,1.8461;-4.3447,.6514,2.7504;-3.4146,-.9395,3.8729;-2.7888,-1.8338,3.6832;-4.3733,-1.3297,4.2507;-2.7792,-.0937,4.97;-3.2629,.9053,5.0404;-1.7154,.1106,4.747;-2.8798,-.7107,6.3696;-2.1171,-.565,8.7756;-3.0973,-.8953,9.1608;-1.7421,.2041,9.4848;-1.1831,-1.7864,8.8241;-1.6065,-2.5524,8.1468;-1.1955,-2.2159,9.8461;.2541,-1.4759,8.4118;.7032,-.7641,9.137;.2268,-.9511,7.4402;1.1636,-2.7006,8.2809;2.1536,-2.3806,7.8917;.7441,-3.3784,7.5157;1.3711,-3.4798,9.5797;1.7646,-2.8237,10.3796;.4278,-3.9177,9.9399;2.0887,-4.3142,9.4383;-3.5564,-1.7455,6.5483;-2.2917,.0486,7.4097;-1.5636,.8108,7.1075;-6.3117,.3661,5.8342;-5.5199,.8632,5.2526;-7.2776,.5065,5.3109;-6.0745,-.712,5.8673;-6.3521,.9509,7.245;-6.5225,2.0436,7.1829;-7.2147,.5191,7.7877;-5.0822,.6791,8.0562;-4.833,-.3939,7.9678;-5.2798,.8708,9.1302;-3.8854,1.5588,7.6417;-3.9418,2.294,6.6442;-3.271,1.8831,8.5216;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722670848066</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">0.006854277498 0.001282376589 0.029883758905 0.008510948522</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="132">-0.041584084 -0.003323269 0.000234887 0.000761220 0.000898547 0.001480764 0.001804652 0.002370685 0.002627917 0.002651602 0.003857885 0.006065926 0.006373647 0.007216712 0.008942652 0.010359623 0.011114249 0.012496610 0.015345560 0.016490835 0.017956313 0.019269915 0.020457158 0.022245397 0.024387466 0.026327841 0.027250844 0.030063940 0.033834016 0.034181028 0.036250671 0.036582418 0.042684820 0.045535112 0.046507511 0.048703462 0.050316806 0.051802699 0.051960515 0.052356413 0.052761791 0.058139621 0.058419502 0.060952405 0.062222096 0.067459318 0.068913981 0.070348093 0.072203050 0.074305936 0.076527838 0.078696091 0.079828014 0.081715204 0.082888568 0.087659980 0.090175147 0.095231937 0.098917591 0.107385933 0.108914843 0.110906168 0.112381767 0.114262632 0.120840695 0.127863135 0.129328632 0.135309169 0.139921580 0.142717333 0.144373587 0.150184826 0.152134193 0.155936237 0.164116996 0.167550859 0.172855331 0.179879067 0.181314161 0.191013897 0.203990939 0.209629518 0.217163271 0.226298869 0.232200049 0.243277776 0.257955585 0.264705278 0.280652090 0.307642328 0.315659229 0.328928989 0.364550153 0.421981802 0.434791181 0.472535360 0.527379912 0.597477048 0.601359195 0.629610129 0.651729707 0.691650936 0.701027106 0.758346513 0.763533125 0.770520691 0.775933230 0.781802092 0.787526377 0.789460060 0.803927517 0.812687154 0.824634131 0.826103443 0.845565304 0.848834325 0.853842680 0.858426631 0.887247866 0.889990207 0.901125634 0.905706864 0.912923138 0.915391759 0.935878634 0.970970404 0.979665885 0.990867477 1.018964212 1.043046634 1.382743620 1.531734856</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">135</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38140176" y3="0.35017612" z3="1.90113302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64944585" y3="-0.46289918" z3="1.7348568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.89567844" y3="1.10856299" z3="2.53931196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.59283017" y3="0.8199455" z3="0.92279981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65487521" y3="-0.18715542" z3="2.55366494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16984341" y3="-0.85828011" z3="1.83876279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34818794" y3="0.65473442" z3="2.74198199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42320155" y3="-0.93727554" z3="3.86725997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79946255" y3="-1.83329742" z3="3.6786327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38378446" y3="-1.32523646" z3="4.24276346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78692218" y3="-0.09433925" z3="4.96602477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26935581" y3="0.90511989" z3="5.04055494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7229931" y3="0.10988364" z3="4.74314026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8871937" y3="-0.71520359" z3="6.36348528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11995833" y3="-0.57768895" z3="8.76908899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10394117" y3="-0.91044317" z3="9.15701068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75370561" y3="0.18803176" z3="9.48196146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18262908" y3="-1.79644154" z3="8.8154088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59776891" y3="-2.56173065" z3="8.13547128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19712453" y3="-2.22734027" z3="9.83731027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25741896" y3="-1.48145708" z3="8.4087678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69595319" y3="-0.764464" z3="9.1329077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23327924" y3="-0.96020552" z3="7.43497956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17615765" y3="-2.70319104" z3="8.28826667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15852485" y3="-2.37374308" z3="7.90918095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75932656" y3="-3.38866332" z3="7.52425293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38415152" y3="-3.47265305" z3="9.5928346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76683768" y3="-2.8035217" z3="10.38568818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.43641949" y3="-3.9097733" z3="9.96327082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11014999" y3="-4.29193676" z3="9.46814201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56426181" y3="-1.74951735" z3="6.5403797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29860744" y3="0.04225427" z3="7.40643043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56536288" y3="0.799857" z3="7.10513975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.31265848" y3="0.38171692" z3="5.83405084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.52335609" y3="0.88195576" z3="5.25189801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27930417" y3="0.52504683" z3="5.3143356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07995164" y3="-0.69723949" z3="5.86215006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34916169" y3="0.9591159" z3="7.24686469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51260128" y3="2.04921282" z3="7.19281177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21557577" y3="0.53069721" z3="7.79195485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08117566" y3="0.67550837" z3="8.05696207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83724086" y3="-0.40083667" z3="7.96446908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27618281" y3="0.86272599" z3="9.13153777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87774307" y3="1.54910382" z3="7.64379676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93319621" y3="2.28996393" z3="6.64951386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26550435" y3="1.87137699" z3="8.52667762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3814,.3502,1.9011;-1.6494,-.4629,1.7349;-1.8957,1.1086,2.5393;-2.5928,.8199,.9228;-3.6549,-.1872,2.5537;-4.1698,-.8583,1.8388;-4.3482,.6547,2.742;-3.4232,-.9373,3.8673;-2.7995,-1.8333,3.6786;-4.3838,-1.3252,4.2428;-2.7869,-.0943,4.966;-3.2694,.9051,5.0406;-1.723,.1099,4.7431;-2.8872,-.7152,6.3635;-2.12,-.5777,8.7691;-3.1039,-.9104,9.157;-1.7537,.188,9.482;-1.1826,-1.7964,8.8154;-1.5978,-2.5617,8.1355;-1.1971,-2.2273,9.8373;.2574,-1.4815,8.4088;.696,-.7645,9.1329;.2333,-.9602,7.435;1.1762,-2.7032,8.2883;2.1585,-2.3737,7.9092;.7593,-3.3887,7.5243;1.3842,-3.4727,9.5928;1.7668,-2.8035,10.3857;.4364,-3.9098,9.9633;2.1101,-4.2919,9.4681;-3.5643,-1.7495,6.5404;-2.2986,.0423,7.4064;-1.5654,.7999,7.1051;-6.3127,.3817,5.8341;-5.5234,.882,5.2519;-7.2793,.525,5.3143;-6.08,-.6972,5.8622;-6.3492,.9591,7.2469;-6.5126,2.0492,7.1928;-7.2156,.5307,7.792;-5.0812,.6755,8.057;-4.8372,-.4008,7.9645;-5.2762,.8627,9.1315;-3.8777,1.5491,7.6438;-3.9332,2.29,6.6495;-3.2655,1.8714,8.5267;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722666833537</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">0.007424584733 0.001290818330 0.022908343249 0.008511110803</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="132">-0.041923574 -0.002933086 0.000233092 0.000765394 0.000895623 0.001481942 0.001818045 0.002366866 0.002631979 0.002673773 0.003855962 0.006086186 0.006376455 0.007218140 0.008942499 0.010413671 0.011121029 0.012509368 0.015343326 0.016495799 0.017952567 0.019277879 0.020467374 0.022240082 0.024388319 0.026340482 0.027252308 0.030204293 0.033845967 0.034367258 0.036259988 0.036705123 0.042684896 0.045544447 0.046508781 0.048714377 0.050324583 0.051810481 0.051963781 0.052363943 0.052762062 0.058140056 0.058442327 0.060997758 0.062247554 0.067677331 0.069005451 0.070361739 0.072203340 0.074330736 0.076528524 0.078698684 0.079828072 0.081719754 0.082896510 0.087697673 0.090349519 0.095482252 0.098933415 0.107472552 0.109728869 0.110930375 0.112390281 0.115515779 0.121022115 0.127978835 0.129432827 0.135311394 0.140231419 0.142994727 0.144426548 0.150190425 0.152323253 0.156294702 0.164431599 0.167558701 0.172915471 0.180068883 0.181320093 0.191062625 0.204154251 0.209817094 0.217161246 0.226435843 0.232241299 0.243297825 0.257970671 0.264713753 0.280842216 0.307673170 0.315683112 0.329119533 0.364704791 0.421998106 0.435059931 0.472588607 0.527413052 0.597606413 0.601473603 0.629992096 0.651948473 0.691661978 0.701035797 0.758627692 0.764081946 0.770655807 0.775939595 0.781939336 0.787579286 0.790907498 0.803945908 0.813494313 0.824710110 0.829053536 0.845632159 0.848913813 0.854216406 0.858579136 0.889390439 0.892026296 0.901195748 0.905711442 0.913239651 0.915428263 0.936044884 0.970973008 0.979931026 0.990874975 1.019124585 1.043052251 1.382784490 1.531742133</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">136</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38382057" y3="0.35313097" z3="1.90000058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65134399" y3="-0.46006181" z3="1.73608643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.90000192" y3="1.11154009" z3="2.53966166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.59250538" y3="0.82257774" z3="0.92093123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6595026" y3="-0.18388105" z3="2.54874982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.17361677" y3="-0.85357015" z3="1.83163298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.35251372" y3="0.65854634" z3="2.7367517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43139094" y3="-0.93632257" z3="3.86167358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81071134" y3="-1.83439482" z3="3.67203645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39377354" y3="-1.32108766" z3="4.23628942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79189077" y3="-0.09708194" z3="4.96176493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.27168821" y3="0.90354499" z3="5.03917259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72753678" y3="0.10504469" z3="4.73812615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89196044" y3="-0.72092654" z3="6.357934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1245067" y3="-0.59276522" z3="8.76316786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10544322" y3="-0.93211048" z3="9.14114994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75927781" y3="0.17356184" z3="9.47993827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18229786" y3="-1.80969022" z3="8.80960889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59419168" y3="-2.57642198" z3="8.12678787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19951417" y3="-2.24336583" z3="9.82963802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25560714" y3="-1.48718709" z3="8.40851674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68682858" y3="-0.76102287" z3="9.12949616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23363361" y3="-0.97466637" z3="7.42965853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18309058" y3="-2.6999126" z3="8.30230467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.16972911" y3="-2.37079401" z3="7.91539942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77659448" y3="-3.39495039" z3="7.54366415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39494234" y3="-3.45657805" z3="9.61384895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77383393" y3="-2.78187671" z3="10.40479853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.45763593" y3="-3.90396144" z3="9.97582501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1268388" y3="-4.27942821" z3="9.49105036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57210973" y3="-1.75329402" z3="6.53310997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29919143" y3="0.03182741" z3="7.40226108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56344762" y3="0.78741718" z3="7.10225129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.31864466" y3="0.39574351" z3="5.83480806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.52913306" y3="0.89681733" z3="5.25221436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.28576653" y3="0.5439442" z3="5.3179281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0866025" y3="-0.6839829" z3="5.85587458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34908314" y3="0.96678599" z3="7.25124416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50934234" y3="2.06009008" z3="7.20063181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21166153" y3="0.53475878" z3="7.79327597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07869535" y3="0.67586123" z3="8.05670242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84225704" y3="-0.40016984" z3="7.95802621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27024196" y3="0.85954581" z3="9.13227661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87276123" y3="1.54593902" z3="7.64385638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92671482" y3="2.28927143" z3="6.65090863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25956197" y3="1.86401235" z3="8.5268537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3838,.3531,1.9;-1.6513,-.4601,1.7361;-1.9,1.1115,2.5397;-2.5925,.8226,.9209;-3.6595,-.1839,2.5487;-4.1736,-.8536,1.8316;-4.3525,.6585,2.7368;-3.4314,-.9363,3.8617;-2.8107,-1.8344,3.672;-4.3938,-1.3211,4.2363;-2.7919,-.0971,4.9618;-3.2717,.9035,5.0392;-1.7275,.105,4.7381;-2.892,-.7209,6.3579;-2.1245,-.5928,8.7632;-3.1054,-.9321,9.1411;-1.7593,.1736,9.4799;-1.1823,-1.8097,8.8096;-1.5942,-2.5764,8.1268;-1.1995,-2.2434,9.8296;.2556,-1.4872,8.4085;.6868,-.761,9.1295;.2336,-.9747,7.4297;1.1831,-2.6999,8.3023;2.1697,-2.3708,7.9154;.7766,-3.395,7.5437;1.3949,-3.4566,9.6138;1.7738,-2.7819,10.4048;.4576,-3.904,9.9758;2.1268,-4.2794,9.4911;-3.5721,-1.7533,6.5331;-2.2992,.0318,7.4023;-1.5634,.7874,7.1023;-6.3186,.3957,5.8348;-5.5291,.8968,5.2522;-7.2858,.5439,5.3179;-6.0866,-.684,5.8559;-6.3491,.9668,7.2512;-6.5093,2.0601,7.2006;-7.2117,.5348,7.7933;-5.0787,.6759,8.0567;-4.8423,-.4002,7.958;-5.2702,.8595,9.1323;-3.8728,1.5459,7.6439;-3.9267,2.2893,6.6509;-3.2596,1.864,8.5269;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722675275837</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">0.005269082823 0.001022921592 0.027344698775 0.008509499163</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="132">-0.041899021 -0.001933473 0.000228686 0.000781322 0.000894793 0.001487453 0.001816806 0.002383478 0.002629094 0.002651830 0.003855677 0.006114978 0.006376100 0.007226390 0.008944774 0.010507100 0.011127409 0.012542786 0.015346471 0.016494086 0.017951445 0.019282829 0.020468167 0.022237807 0.024390478 0.026336250 0.027253930 0.030270881 0.033856749 0.034473088 0.036260200 0.036798063 0.042698137 0.045556099 0.046511023 0.048717596 0.050322963 0.051814077 0.051993734 0.052366093 0.052762970 0.058139554 0.058448033 0.061089368 0.062292412 0.067751353 0.069073780 0.070391853 0.072207686 0.074359768 0.076529447 0.078701658 0.079828938 0.081720084 0.082902037 0.087734268 0.090386930 0.095488137 0.098936481 0.107469143 0.110086860 0.110975080 0.112402395 0.116635689 0.121211637 0.128049733 0.129509727 0.135314763 0.140514380 0.143233090 0.144592997 0.150195683 0.152403131 0.156546205 0.164691443 0.167591321 0.172993303 0.180184021 0.181349892 0.191082798 0.204381982 0.209865883 0.217178081 0.226579063 0.232260269 0.243302462 0.257974554 0.264726914 0.280835686 0.307698678 0.315704791 0.329204869 0.364787136 0.422053561 0.435053022 0.472588881 0.527433720 0.597606639 0.601612443 0.630281996 0.652081861 0.691700014 0.701275292 0.758830910 0.764762314 0.770675405 0.775950619 0.782088604 0.787653082 0.792031533 0.803954091 0.813931236 0.824721588 0.831259035 0.845640565 0.848998329 0.854871979 0.858720159 0.889397222 0.894498644 0.901314466 0.905771306 0.913626314 0.915566139 0.936074929 0.971043359 0.980222333 0.990882815 1.019217898 1.043122384 1.382821162 1.531746979</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">137</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38835753" y3="0.35839529" z3="1.89980352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65711358" y3="-0.45528577" z3="1.73358156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.90380962" y3="1.11396609" z3="2.54223227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.59581953" y3="0.8316888" z3="0.92225767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66523756" y3="-0.17924351" z3="2.54625805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18017124" y3="-0.84549345" z3="1.82659224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.35690867" y3="0.66363569" z3="2.73704313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43875974" y3="-0.93683823" z3="3.85674173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82176677" y3="-1.83678522" z3="3.66404506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40233835" y3="-1.31897384" z3="4.23100968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79566065" y3="-0.10308275" z3="4.95856535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2718942" y3="0.89904642" z3="5.03827437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73080324" y3="0.09558601" z3="4.73498575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89769546" y3="-0.72956216" z3="6.35327975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12722668" y3="-0.60826861" z3="8.75804903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10984836" y3="-0.95202655" z3="9.13476209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76969439" y3="0.15597603" z3="9.47847058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18000762" y3="-1.81899489" z3="8.80395256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58662474" y3="-2.5856055" z3="8.11897034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19587838" y3="-2.25438214" z3="9.8238366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25915366" y3="-1.49181958" z3="8.40722751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68315951" y3="-0.76168001" z3="9.12750052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23742274" y3="-0.98175353" z3="7.42790779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1943422" y3="-2.7034779" z3="8.31003503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.17548375" y3="-2.36849882" z3="7.92614095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79217384" y3="-3.40789282" z3="7.55698736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.41041687" y3="-3.44721106" z3="9.62850642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7810664" y3="-2.76013461" z3="10.41174645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.46903996" y3="-3.89309607" z3="10.00316971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1485656" y3="-4.2606438" z3="9.51716189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58106404" y3="-1.76012719" z3="6.5266836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30257156" y3="0.01952739" z3="7.39865644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56311865" y3="0.77206123" z3="7.09944628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.32029662" y3="0.41146281" z3="5.83193376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.5319601" y3="0.91482236" z3="5.25166007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.28984604" y3="0.56005747" z3="5.31812971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0879353" y3="-0.6685851" z3="5.84743623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34869981" y3="0.97566447" z3="7.25121247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5075044" y3="2.06821536" z3="7.20698817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21723533" y3="0.54814236" z3="7.79382228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07984519" y3="0.6755298" z3="8.05365065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84764661" y3="-0.40216148" z3="7.95201481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26962141" y3="0.85875015" z3="9.13050032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86912647" y3="1.53992623" z3="7.64197815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91936037" y3="2.28413144" z3="6.64974858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25334515" y3="1.85549542" z3="8.52493177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3884,.3584,1.8998;-1.6571,-.4553,1.7336;-1.9038,1.114,2.5422;-2.5958,.8317,.9223;-3.6652,-.1792,2.5463;-4.1802,-.8455,1.8266;-4.3569,.6636,2.737;-3.4388,-.9368,3.8567;-2.8218,-1.8368,3.664;-4.4023,-1.319,4.231;-2.7957,-.1031,4.9586;-3.2719,.899,5.0383;-1.7308,.0956,4.735;-2.8977,-.7296,6.3533;-2.1272,-.6083,8.758;-3.1098,-.952,9.1348;-1.7697,.156,9.4785;-1.18,-1.819,8.804;-1.5866,-2.5856,8.119;-1.1959,-2.2544,9.8238;.2592,-1.4918,8.4072;.6832,-.7617,9.1275;.2374,-.9818,7.4279;1.1943,-2.7035,8.31;2.1755,-2.3685,7.9261;.7922,-3.4079,7.557;1.4104,-3.4472,9.6285;1.7811,-2.7601,10.4117;.469,-3.8931,10.0032;2.1486,-4.2606,9.5172;-3.5811,-1.7601,6.5267;-2.3026,.0195,7.3987;-1.5631,.7721,7.0994;-6.3203,.4115,5.8319;-5.532,.9148,5.2517;-7.2898,.5601,5.3181;-6.0879,-.6686,5.8474;-6.3487,.9757,7.2512;-6.5075,2.0682,7.207;-7.2172,.5481,7.7938;-5.0798,.6755,8.0537;-4.8476,-.4022,7.952;-5.2696,.8588,9.1305;-3.8691,1.5399,7.642;-3.9194,2.2841,6.6497;-3.2533,1.8555,8.5249;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722681082000</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">0.003303534023 0.000794802275 0.022573664828 0.008515130443</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="132">-0.041895730 -0.001249097 0.000229297 0.000774872 0.000908657 0.001484916 0.001821279 0.002369600 0.002639505 0.002663523 0.003861057 0.006129893 0.006378601 0.007276460 0.008943782 0.010592516 0.011155365 0.012587416 0.015355682 0.016547163 0.017953002 0.019301848 0.020470441 0.022238298 0.024394712 0.026337198 0.027254633 0.030317543 0.033858057 0.034560577 0.036260214 0.036828821 0.042704744 0.045615249 0.046527325 0.048727913 0.050323723 0.051813627 0.052045176 0.052366889 0.052766833 0.058139440 0.058458262 0.061190070 0.062385765 0.067785267 0.069101597 0.070389074 0.072211820 0.074359950 0.076530118 0.078703692 0.079829665 0.081721489 0.082917366 0.087765110 0.090387328 0.095515345 0.098936584 0.107472118 0.110196809 0.110992829 0.112405567 0.117382598 0.121384713 0.128122824 0.129560118 0.135320041 0.140717185 0.143409196 0.144715492 0.150203237 0.152422712 0.156611391 0.164793530 0.167631571 0.173005162 0.180268981 0.181400160 0.191088413 0.204458407 0.209901352 0.217182420 0.226644905 0.232308147 0.243310830 0.258003469 0.264734270 0.280835483 0.307697204 0.315735397 0.329199588 0.364787516 0.422058111 0.435053150 0.472588968 0.527440908 0.597608906 0.601686784 0.630495137 0.652183084 0.691810527 0.701351690 0.758942438 0.765282301 0.770676259 0.775960203 0.782277480 0.787657891 0.792558783 0.803968335 0.814138051 0.824735135 0.832326366 0.845868619 0.849061032 0.855266546 0.858975054 0.889430336 0.895595399 0.901355910 0.906240863 0.913982979 0.915620554 0.936108583 0.971060077 0.980328469 0.990981796 1.019226974 1.043290454 1.382827541 1.531750133</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">138</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.39632467" y3="0.36741207" z3="1.90073575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66645497" y3="-0.44586822" z3="1.72584583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.90919343" y3="1.11667172" z3="2.5486377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60500639" y3="0.8493625" z3="0.92775157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67274561" y3="-0.17263065" z3="2.54525495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18993432" y3="-0.83329425" z3="1.8219141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.36260542" y3="0.67010225" z3="2.74261753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44557079" y3="-0.93806961" z3="3.85082932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83197569" y3="-1.83896547" z3="3.65200744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40950122" y3="-1.3186925" z3="4.22537934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79680621" y3="-0.11099264" z3="4.95462341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26750931" y3="0.89359044" z3="5.03650045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73091582" y3="0.08235417" z3="4.73042667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90020511" y3="-0.7392992" z3="6.34856292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13056366" y3="-0.62165932" z3="8.75369623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.11344206" y3="-0.96913789" z3="9.12374752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77880864" y3="0.14397856" z3="9.4760795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1798231" y3="-1.83143054" z3="8.80485152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58148908" y3="-2.601684" z3="8.1209641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19852994" y3="-2.26402592" z3="9.82575612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25786941" y3="-1.49772001" z3="8.40942637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67508131" y3="-0.7584124" z3="9.12461107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23647486" y3="-0.99628569" z3="7.42478559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20137297" y3="-2.70044941" z3="8.323952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.18196515" y3="-2.36266339" z3="7.9367735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.804231" y3="-3.41266367" z3="7.57508103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.42104455" y3="-3.43459586" z3="9.6468027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78838531" y3="-2.74183125" z3="10.4277481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.48881218" y3="-3.88930677" z3="10.01459836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.16593407" y3="-4.24547796" z3="9.53973555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58896534" y3="-1.76665663" z3="6.52127973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29928156" y3="0.00542521" z3="7.39369416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55869045" y3="0.75683937" z3="7.0953547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.32543026" y3="0.4218679" z3="5.83057546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.53782852" y3="0.9238567" z3="5.24551223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.29426409" y3="0.57669402" z3="5.32008639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.09902126" y3="-0.65806326" z3="5.84377518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3466453" y3="0.98240569" z3="7.24989816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49939905" y3="2.07591673" z3="7.2076751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20970338" y3="0.5524952" z3="7.7931692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0758891" y3="0.67675979" z3="8.0494577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84977423" y3="-0.40116411" z3="7.94571511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26179834" y3="0.85923273" z3="9.12531367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86423892" y3="1.53752007" z3="7.63588535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91106212" y3="2.28045672" z3="6.64312818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24574229" y3="1.84855501" z3="8.51767169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3963,.3674,1.9007;-1.6665,-.4459,1.7258;-1.9092,1.1167,2.5486;-2.605,.8494,.9278;-3.6727,-.1726,2.5453;-4.1899,-.8333,1.8219;-4.3626,.6701,2.7426;-3.4456,-.9381,3.8508;-2.832,-1.839,3.652;-4.4095,-1.3187,4.2254;-2.7968,-.111,4.9546;-3.2675,.8936,5.0365;-1.7309,.0824,4.7304;-2.9002,-.7393,6.3486;-2.1306,-.6217,8.7537;-3.1134,-.9691,9.1237;-1.7788,.144,9.4761;-1.1798,-1.8314,8.8049;-1.5815,-2.6017,8.121;-1.1985,-2.264,9.8258;.2579,-1.4977,8.4094;.6751,-.7584,9.1246;.2365,-.9963,7.4248;1.2014,-2.7004,8.324;2.182,-2.3627,7.9368;.8042,-3.4127,7.5751;1.421,-3.4346,9.6468;1.7884,-2.7418,10.4277;.4888,-3.8893,10.0146;2.1659,-4.2455,9.5397;-3.589,-1.7667,6.5213;-2.2993,.0054,7.3937;-1.5587,.7568,7.0954;-6.3254,.4219,5.8306;-5.5378,.9239,5.2455;-7.2943,.5767,5.3201;-6.099,-.6581,5.8438;-6.3466,.9824,7.2499;-6.4994,2.0759,7.2077;-7.2097,.5525,7.7932;-5.0759,.6768,8.0495;-4.8498,-.4012,7.9457;-5.2618,.8592,9.1253;-3.8642,1.5375,7.6359;-3.9111,2.2805,6.6431;-3.2457,1.8486,8.5177;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722677853318</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">0.002514560463 0.000705355631 0.031169491984 0.008515681846</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="132">-0.041868797 -0.001062217 0.000213226 0.000774975 0.000939276 0.001492356 0.001819302 0.002359174 0.002633339 0.002642127 0.003858642 0.006137285 0.006380098 0.007377625 0.008967812 0.010703074 0.011171899 0.012654679 0.015359341 0.016610289 0.017980573 0.019333457 0.020481867 0.022237451 0.024395896 0.026347005 0.027255217 0.030322131 0.033862931 0.034599274 0.036260911 0.036865599 0.042707195 0.045741782 0.046548718 0.048758591 0.050324449 0.051813196 0.052103085 0.052367915 0.052769852 0.058140772 0.058472768 0.061255520 0.062472573 0.067795362 0.069144324 0.070395605 0.072215946 0.074368111 0.076530973 0.078737761 0.079829813 0.081724433 0.082939592 0.087818143 0.090400267 0.095762579 0.098946071 0.107487516 0.110239070 0.110999467 0.112410417 0.117693948 0.121498912 0.128169801 0.129576991 0.135335772 0.140899126 0.143478235 0.144901460 0.150239018 0.152462234 0.156622458 0.164804518 0.167667781 0.173012317 0.180279505 0.181432699 0.191099529 0.204534316 0.209903365 0.217181011 0.226666927 0.232312018 0.243302571 0.258004343 0.264759981 0.280857082 0.307706591 0.315797263 0.329216160 0.364787160 0.422087590 0.435196430 0.472624004 0.527440803 0.597612961 0.601713538 0.630562676 0.652205784 0.691831914 0.701693132 0.758966911 0.765469247 0.770722490 0.775975851 0.782515123 0.787705107 0.792872984 0.803969677 0.814190745 0.824738775 0.832554091 0.845954448 0.849117905 0.855779858 0.859280115 0.889608018 0.895707062 0.901357014 0.906765089 0.914197488 0.915703905 0.936123727 0.971111192 0.980374758 0.991151748 1.019228796 1.043671340 1.382848740 1.531748855</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">139</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40488536" y3="0.37867054" z3="1.90021952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.67693097" y3="-0.43389873" z3="1.71544265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.91451532" y3="1.12146746" z3="2.55308933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.61670308" y3="0.86993004" z3="0.93232216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67967142" y3="-0.16613289" z3="2.54476344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19897528" y3="-0.82183187" z3="1.81859434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.36894056" y3="0.67534707" z3="2.74965755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44900146" y3="-0.93997088" z3="3.84518033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83743595" y3="-1.84056354" z3="3.63904596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41213974" y3="-1.32129258" z3="4.22142717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79612573" y3="-0.11917678" z3="4.95106956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26191481" y3="0.88743858" z3="5.03390542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72938824" y3="0.06878279" z3="4.72758871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90447286" y3="-0.74851351" z3="6.34431022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13412563" y3="-0.63613044" z3="8.74962514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.11690987" y3="-0.98748269" z3="9.11399032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78557866" y3="0.1299056" z3="9.47474042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17834588" y3="-1.84130735" z3="8.80259208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57680987" y3="-2.61340426" z3="8.11850733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19510043" y3="-2.27424942" z3="9.82311836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25870736" y3="-1.50374634" z3="8.40963216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67135144" y3="-0.76016498" z3="9.12270967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23601743" y3="-1.00583789" z3="7.42422098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20767575" y3="-2.70472108" z3="8.3315998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.18635598" y3="-2.36577124" z3="7.93825188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.81439914" y3="-3.42634774" z3="7.59086969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.43383046" y3="-3.42233531" z3="9.66299808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79535343" y3="-2.71678435" z3="10.43388856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.49913716" y3="-3.87485001" z3="10.04576786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.18230022" y3="-4.22939736" z3="9.56463013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59994038" y3="-1.77167209" z3="6.51579272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30021928" y3="-0.00834955" z3="7.38969107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55611775" y3="0.74000018" z3="7.0920837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.32524784" y3="0.43009558" z3="5.82666735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.53818121" y3="0.93341628" z3="5.24521926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.29716566" y3="0.58200284" z3="5.31758142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.09438019" y3="-0.65077315" z3="5.83874505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34545298" y3="0.99060192" z3="7.24895992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49826441" y3="2.08511396" z3="7.20796041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21418925" y3="0.56630836" z3="7.79318262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07619047" y3="0.67930895" z3="8.04628642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.85292065" y3="-0.39945032" z3="7.94357605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26179006" y3="0.86580005" z3="9.12316939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86014912" y3="1.53350343" z3="7.63296519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90408258" y3="2.27567222" z3="6.63948257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23683424" y3="1.84124673" z3="8.51276632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4049,.3787,1.9002;-1.6769,-.4339,1.7154;-1.9145,1.1215,2.5531;-2.6167,.8699,.9323;-3.6797,-.1661,2.5448;-4.199,-.8218,1.8186;-4.3689,.6753,2.7497;-3.449,-.94,3.8452;-2.8374,-1.8406,3.639;-4.4121,-1.3213,4.2214;-2.7961,-.1192,4.9511;-3.2619,.8874,5.0339;-1.7294,.0688,4.7276;-2.9045,-.7485,6.3443;-2.1341,-.6361,8.7496;-3.1169,-.9875,9.114;-1.7856,.1299,9.4747;-1.1783,-1.8413,8.8026;-1.5768,-2.6134,8.1185;-1.1951,-2.2742,9.8231;.2587,-1.5037,8.4096;.6714,-.7602,9.1227;.236,-1.0058,7.4242;1.2077,-2.7047,8.3316;2.1864,-2.3658,7.9383;.8144,-3.4263,7.5909;1.4338,-3.4223,9.663;1.7954,-2.7168,10.4339;.4991,-3.8749,10.0458;2.1823,-4.2294,9.5646;-3.5999,-1.7717,6.5158;-2.3002,-.0083,7.3897;-1.5561,.74,7.0921;-6.3252,.4301,5.8267;-5.5382,.9334,5.2452;-7.2972,.582,5.3176;-6.0944,-.6508,5.8387;-6.3455,.9906,7.249;-6.4983,2.0851,7.208;-7.2142,.5663,7.7932;-5.0762,.6793,8.0463;-4.8529,-.3995,7.9436;-5.2618,.8658,9.1232;-3.8601,1.5335,7.633;-3.9041,2.2757,6.6395;-3.2368,1.8412,8.5128;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722670965259</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">0.003143001429 0.000680805122 0.022171455811 0.008513256752</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="132">-0.041863648 -0.001244547 0.000212515 0.000777460 0.001019782 0.001474304 0.001841264 0.002353972 0.002633745 0.002643761 0.003880954 0.006170233 0.006383752 0.007390311 0.008963807 0.010857799 0.011171164 0.012706222 0.015364268 0.016724587 0.018069621 0.019345818 0.020493116 0.022244641 0.024399158 0.026364532 0.027255590 0.030324782 0.033861049 0.034625598 0.036262800 0.036880467 0.042707248 0.045887452 0.046614335 0.048769535 0.050326488 0.051812619 0.052156815 0.052370193 0.052775750 0.058140703 0.058519011 0.061300542 0.062534279 0.067796502 0.069155280 0.070391881 0.072218794 0.074436745 0.076531497 0.078824434 0.079829203 0.081726468 0.082954190 0.087849847 0.090460598 0.096344594 0.098985458 0.107484221 0.110258781 0.110998603 0.112412092 0.117817055 0.121596906 0.128194020 0.129578230 0.135345276 0.141042803 0.143528900 0.145035893 0.150259895 0.152534156 0.156621791 0.164806439 0.167701552 0.173012867 0.180281378 0.181461899 0.191169695 0.204569959 0.209901835 0.217199351 0.226663221 0.232333521 0.243319249 0.258017303 0.264802955 0.280881101 0.307760560 0.315850419 0.329325125 0.364800724 0.422085802 0.435333836 0.472670440 0.527441843 0.597623500 0.601713579 0.630577452 0.652227819 0.691847342 0.701873843 0.758966985 0.765510835 0.770816220 0.775992607 0.782824495 0.787709150 0.793055490 0.803970271 0.814200995 0.824759837 0.832554102 0.846259387 0.849150796 0.856087557 0.859725317 0.889870112 0.895736799 0.901356970 0.907553902 0.914390835 0.915744605 0.936151191 0.971196554 0.980373943 0.991233934 1.019229582 1.044039072 1.382898825 1.531769129</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">140</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.42043352" y3="0.39206725" z3="1.8989252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69340034" y3="-0.41857239" z3="1.70277193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.92661101" y3="1.12882739" z3="2.55591559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.63737908" y3="0.8921015" z3="0.936659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6913681" y3="-0.15824134" z3="2.54545599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.21402218" y3="-0.80849819" z3="1.81690787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37980325" y3="0.6812275" z3="2.76027936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45395074" y3="-0.94102103" z3="3.83919502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84316767" y3="-1.83987167" z3="3.62397351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.4148487" y3="-1.32483444" z3="4.21777885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79624071" y3="-0.12685784" z3="4.94701764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25600969" y3="0.8822416" z3="5.03110223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72840476" y3="0.05533908" z3="4.72417646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90813168" y3="-0.75767874" z3="6.33957223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13660498" y3="-0.6490153" z3="8.7453609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12173451" y3="-1.00256411" z3="9.10756425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79882429" y3="0.11746213" z3="9.47159014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17702964" y3="-1.849489" z3="8.8056605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56998514" y3="-2.62621514" z3="8.12402754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19461625" y3="-2.27790557" z3="9.82848243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25901149" y3="-1.50697807" z3="8.41308064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66652018" y3="-0.75647403" z3="9.12188582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23685441" y3="-1.01581217" z3="7.42374478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21387546" y3="-2.70323569" z3="8.34588738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.18960554" y3="-2.36125216" z3="7.95578694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.82317423" y3="-3.43090244" z3="7.60868403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.44047161" y3="-3.41438004" z3="9.67973739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.80036944" y3="-2.70530564" z3="10.44905754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.51259458" y3="-3.87214516" z3="10.05473777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19373232" y3="-4.21901533" z3="9.58595983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61124673" y3="-1.77603985" z3="6.50998811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29694842" y3="-0.02308873" z3="7.38453476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55097839" y3="0.72341702" z3="7.08779327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.32073298" y3="0.43359443" z3="5.82414316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.53138514" y3="0.93115644" z3="5.23738226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.28991682" y3="0.59023293" z3="5.31438705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.09488879" y3="-0.64548541" z3="5.8382359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34052583" y3="0.99402234" z3="7.24271229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48945367" y3="2.08779455" z3="7.20091516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20725391" y3="0.57033781" z3="7.78594242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07120988" y3="0.68265299" z3="8.04268201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.85303189" y3="-0.39741122" z3="7.94493565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25542408" y3="0.87410257" z3="9.11757852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8543124" y3="1.53304711" z3="7.62689453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89307022" y3="2.27357832" z3="6.63328098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22723269" y3="1.83554393" z3="8.50550341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4204,.3921,1.8989;-1.6934,-.4186,1.7028;-1.9266,1.1288,2.5559;-2.6374,.8921,.9367;-3.6914,-.1582,2.5455;-4.214,-.8085,1.8169;-4.3798,.6812,2.7603;-3.454,-.941,3.8392;-2.8432,-1.8399,3.624;-4.4148,-1.3248,4.2178;-2.7962,-.1269,4.947;-3.256,.8822,5.0311;-1.7284,.0553,4.7242;-2.9081,-.7577,6.3396;-2.1366,-.649,8.7454;-3.1217,-1.0026,9.1076;-1.7988,.1175,9.4716;-1.177,-1.8495,8.8057;-1.57,-2.6262,8.124;-1.1946,-2.2779,9.8285;.259,-1.507,8.4131;.6665,-.7565,9.1219;.2369,-1.0158,7.4237;1.2139,-2.7032,8.3459;2.1896,-2.3613,7.9558;.8232,-3.4309,7.6087;1.4405,-3.4144,9.6797;1.8004,-2.7053,10.4491;.5126,-3.8721,10.0547;2.1937,-4.219,9.586;-3.6112,-1.776,6.51;-2.2969,-.0231,7.3845;-1.551,.7234,7.0878;-6.3207,.4336,5.8241;-5.5314,.9312,5.2374;-7.2899,.5902,5.3144;-6.0949,-.6455,5.8382;-6.3405,.994,7.2427;-6.4895,2.0878,7.2009;-7.2073,.5703,7.7859;-5.0712,.6827,8.0427;-4.853,-.3974,7.9449;-5.2554,.8741,9.1176;-3.8543,1.533,7.6269;-3.8931,2.2736,6.6333;-3.2272,1.8355,8.5055;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722660197313</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">0.003523610235 0.000800643055 0.030190009874 0.008508784739</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="132">-0.041887825 -0.001399710 0.000201505 0.000783124 0.001101294 0.001463381 0.001855879 0.002352413 0.002619658 0.002641810 0.003891375 0.006192634 0.006386818 0.007390988 0.008969573 0.010925320 0.011232497 0.012733541 0.015421628 0.016800238 0.018214557 0.019352391 0.020496915 0.022246936 0.024399998 0.026363359 0.027258025 0.030328753 0.033860628 0.034632074 0.036262408 0.036900069 0.042714460 0.045963894 0.046636634 0.048771887 0.050341869 0.051811813 0.052197572 0.052375643 0.052782588 0.058142211 0.058538537 0.061315157 0.062532729 0.067803262 0.069158607 0.070392229 0.072224435 0.074649402 0.076532230 0.079009231 0.079828702 0.081736536 0.082986351 0.087871956 0.090518254 0.097120860 0.099083221 0.107589409 0.110298935 0.111008953 0.112412380 0.117825493 0.121666754 0.128203766 0.129578771 0.135345945 0.141164355 0.143563462 0.145177383 0.150279552 0.152823473 0.156621063 0.164834350 0.167705905 0.173042880 0.180302688 0.181470598 0.191322508 0.204577862 0.209902379 0.217216558 0.226666785 0.232334670 0.243441292 0.258016924 0.264952919 0.280878414 0.307812959 0.315952544 0.329454487 0.364811018 0.422088468 0.435429614 0.472728286 0.527442493 0.597632278 0.601713565 0.630584336 0.652236909 0.691851408 0.702119639 0.758978128 0.765564706 0.770970324 0.776001749 0.783201761 0.787724993 0.793150185 0.803971091 0.814204039 0.824769553 0.832668232 0.846528602 0.849184130 0.856286848 0.860494099 0.890331542 0.895741120 0.901359002 0.908474335 0.914644542 0.915816201 0.936249576 0.971238732 0.980382201 0.991367895 1.019241563 1.044324102 1.382950018 1.531766538</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">141</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43485045" y3="0.40873431" z3="1.89830352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70703381" y3="-0.39845689" z3="1.689904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.93903705" y3="1.14012656" z3="2.55988599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65811594" y3="0.91781012" z3="0.94231477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70125706" y3="-0.15043398" z3="2.54657695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.22564131" y3="-0.79653331" z3="1.81539373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.39100883" y3="0.68551391" z3="2.77144381">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45525545" y3="-0.94245565" z3="3.83315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84360481" y3="-1.83852688" z3="3.60735676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41337929" y3="-1.33138148" z3="4.21452888">
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                        </atom>
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                        </atom>
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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>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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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">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21571675" y3="-2.70714544" z3="8.35467538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1924557" y3="-2.36687957" z3="7.95476934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.8270461" y3="-3.44148313" z3="7.62391815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.44865833" y3="-3.40497589" z3="9.69528494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.20364594" y3="-4.20646385" z3="9.60754892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61705835" y3="-1.78031716" z3="6.50639422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2952419" y3="-0.03338349" z3="7.38069917">
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                        </atom>
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                        </atom>
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                        </atom>
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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">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0872681" y3="-0.65008915" z3="5.83996579">
                           <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="a40" x3="-7.20382086" y3="0.58183622" z3="7.78465035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8517463" y3="-0.3936743" z3="7.94707548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25539641" y3="0.88350652" z3="9.11345458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.84749498" y3="1.52961751" z3="7.62297843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88529671" y3="2.26942244" z3="6.62839008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21696166" y3="1.82940686" z3="8.49982167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
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                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4349,.4087,1.8983;-1.707,-.3985,1.6899;-1.939,1.1401,2.5599;-2.6581,.9178,.9423;-3.7013,-.1504,2.5466;-4.2256,-.7965,1.8154;-4.391,.6855,2.7714;-3.4553,-.9425,3.8331;-2.8436,-1.8385,3.6074;-4.4134,-1.3314,4.2145;-2.7928,-.1344,4.9432;-3.2471,.8773,5.0289;-1.7239,.0423,4.7202;-2.9087,-.7656,6.3358;-2.1405,-.6573,8.7431;-3.1241,-1.0136,9.0968;-1.8006,.1124,9.4703;-1.1789,-1.8589,8.8072;-1.5698,-2.6379,8.1269;-1.1976,-2.2849,9.8306;.2572,-1.5146,8.4155;.6608,-.7586,9.1203;.2339,-1.0293,7.4234;1.2157,-2.7071,8.3547;2.1925,-2.3669,7.9548;.827,-3.4415,7.6239;1.4487,-3.405,9.6953;1.8062,-2.6866,10.4565;.518,-3.8593,10.0849;2.2036,-4.2065,9.6075;-3.6171,-1.7803,6.5064;-2.2952,-.0334,7.3807;-1.5464,.7104,7.0839;-6.3162,.4308,5.8193;-5.5304,.9314,5.2341;-7.2879,.5809,5.3098;-6.0873,-.6501,5.84;-6.3343,1,7.2383;-6.48,2.0958,7.1907;-7.2038,.5818,7.7847;-5.0688,.6862,8.0398;-4.8517,-.3937,7.9471;-5.2554,.8835,9.1135;-3.8475,1.5296,7.623;-3.8853,2.2694,6.6284;-3.217,1.8294,8.4998;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722650182390</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">0.003455043722 0.000817076706 0.027364216161 0.008510423508</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="132">-0.041876926 -0.001699475 0.000194979 0.000784605 0.001100538 0.001446685 0.001895758 0.002352210 0.002639932 0.002672894 0.003892834 0.006233069 0.006399172 0.007409790 0.008977891 0.010945387 0.011369651 0.012767115 0.015535149 0.016826994 0.018344737 0.019353975 0.020497195 0.022249654 0.024401559 0.026363657 0.027256686 0.030342858 0.033862004 0.034633386 0.036262272 0.036906527 0.042740817 0.046002580 0.046660307 0.048771796 0.050363360 0.051810688 0.052202210 0.052384229 0.052783105 0.058141097 0.058561087 0.061315590 0.062532731 0.067830867 0.069162510 0.070403497 0.072232979 0.074949227 0.076532621 0.079215521 0.079829790 0.081746185 0.082990654 0.087876176 0.090557550 0.097673775 0.099267982 0.107974759 0.110381749 0.111071180 0.112412498 0.117823664 0.121776462 0.128204213 0.129594184 0.135345691 0.141287214 0.143632352 0.145240096 0.150275453 0.153201892 0.156632701 0.164883091 0.167703312 0.173107687 0.180377341 0.181486879 0.191583770 0.204584798 0.209931546 0.217250789 0.226720531 0.232338088 0.243564934 0.258022626 0.265049644 0.280876263 0.307890206 0.315948253 0.329582275 0.364824269 0.422087093 0.435484790 0.472766926 0.527453688 0.597726294 0.601724237 0.630584103 0.652252944 0.691858928 0.702391195 0.759034580 0.765726220 0.771136931 0.776006250 0.783621810 0.787724549 0.793259068 0.803972546 0.814203868 0.824799237 0.833077612 0.846681262 0.849187993 0.856371914 0.861466033 0.891151472 0.895801124 0.901359060 0.909290916 0.914890157 0.915872361 0.936343068 0.971399604 0.980446672 0.991364737 1.019246415 1.044462759 1.382979236 1.531775115</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">142</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45414453" y3="0.42510451" z3="1.89839251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7242683" y3="-0.37691892" z3="1.68039189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.95827168" y3="1.15381353" z3="2.56240439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68548016" y3="0.94009106" z3="0.94746488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71371892" y3="-0.14529156" z3="2.55005321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.23922196" y3="-0.78861829" z3="1.81767681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.40619261" y3="0.68535403" z3="2.78507625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45563923" y3="-0.94465309" z3="3.82983961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84137873" y3="-1.83608321" z3="3.59454759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40910056" y3="-1.34028019" z3="4.21539927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79081717" y3="-0.13984953" z3="4.94032652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24132885" y3="0.87299262" z3="5.0257755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72156798" y3="0.03323722" z3="4.71828737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90958847" y3="-0.77040794" z3="6.33294643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14031128" y3="-0.66587698" z3="8.73875015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12827384" y3="-1.02068424" z3="9.09355931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80948893" y3="0.10023049" z3="9.46816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17832048" y3="-1.86430182" z3="8.80406495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56867886" y3="-2.6418557" z3="8.12134741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19707864" y3="-2.2919997" z3="9.82642011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25766859" y3="-1.51982817" z3="8.41545921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65920537" y3="-0.76080351" z3="9.11864317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23696227" y3="-1.03763839" z3="7.42245363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21854936" y3="-2.71258043" z3="8.36458742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.19101752" y3="-2.37069001" z3="7.96654077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.83162846" y3="-3.45505728" z3="7.6405504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.45069081" y3="-3.39791572" z3="9.7116986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.8084769" y3="-2.67244346" z3="10.46672999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52587677" y3="-3.85360551" z3="10.09879717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20655046" y3="-4.2020381" z3="9.62972359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62140257" y3="-1.78263871" z3="6.5036953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29343699" y3="-0.04068935" z3="7.37738753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54272322" y3="0.70122498" z3="7.08167508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.30510487" y3="0.42699976" z3="5.81571898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51379967" y3="0.91966341" z3="5.22765544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27343974" y3="0.57712435" z3="5.30206363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07408562" y3="-0.65055986" z3="5.83992565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33001008" y3="1.00030395" z3="7.22962719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.47583521" y3="2.09411039" z3="7.17897239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20175698" y3="0.58522546" z3="7.77245589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06495615" y3="0.69300048" z3="8.03792603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.85087027" y3="-0.38943861" z3="7.95582025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25290099" y3="0.90076952" z3="9.11046279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.84252897" y3="1.53310021" z3="7.61931291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.87587834" y3="2.27128241" z3="6.6241014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20899451" y3="1.82957613" z3="8.49501966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4541,.4251,1.8984;-1.7243,-.3769,1.6804;-1.9583,1.1538,2.5624;-2.6855,.9401,.9475;-3.7137,-.1453,2.5501;-4.2392,-.7886,1.8177;-4.4062,.6854,2.7851;-3.4556,-.9447,3.8298;-2.8414,-1.8361,3.5945;-4.4091,-1.3403,4.2154;-2.7908,-.1398,4.9403;-3.2413,.873,5.0258;-1.7216,.0332,4.7183;-2.9096,-.7704,6.3329;-2.1403,-.6659,8.7388;-3.1283,-1.0207,9.0936;-1.8095,.1002,9.4682;-1.1783,-1.8643,8.8041;-1.5687,-2.6419,8.1213;-1.1971,-2.292,9.8264;.2577,-1.5198,8.4155;.6592,-.7608,9.1186;.237,-1.0376,7.4225;1.2185,-2.7126,8.3646;2.191,-2.3707,7.9665;.8316,-3.4551,7.6406;1.4507,-3.3979,9.7117;1.8085,-2.6724,10.4667;.5259,-3.8536,10.0988;2.2066,-4.202,9.6297;-3.6214,-1.7826,6.5037;-2.2934,-.0407,7.3774;-1.5427,.7012,7.0817;-6.3051,.427,5.8157;-5.5138,.9197,5.2277;-7.2734,.5771,5.3021;-6.0741,-.6506,5.8399;-6.33,1.0003,7.2296;-6.4758,2.0941,7.179;-7.2018,.5852,7.7725;-5.065,.693,8.0379;-4.8509,-.3894,7.9558;-5.2529,.9008,9.1105;-3.8425,1.5331,7.6193;-3.8759,2.2713,6.6241;-3.209,1.8296,8.495;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722642574278</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">0.003741410122 0.000837870417 0.030484581379 0.008509705627</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="132">-0.041868152 -0.001672398 0.000207033 0.000785439 0.001106408 0.001432749 0.001883271 0.002349570 0.002640394 0.002667406 0.003912562 0.006223924 0.006402391 0.007460589 0.009022008 0.010940835 0.011475072 0.012791176 0.015677275 0.016830054 0.018422965 0.019362589 0.020500667 0.022249320 0.024407960 0.026367648 0.027271885 0.030365334 0.033864210 0.034634282 0.036261828 0.036908124 0.042773937 0.046008579 0.046653451 0.048798863 0.050395474 0.051810765 0.052206016 0.052421154 0.052787666 0.058141336 0.058558389 0.061323336 0.062535708 0.067919745 0.069216144 0.070432950 0.072243814 0.075170794 0.076533987 0.079409218 0.079837622 0.081766005 0.082991678 0.087887659 0.090570584 0.097868806 0.099392729 0.108520530 0.110517865 0.111289092 0.112412827 0.117828424 0.121954946 0.128208244 0.129616809 0.135348593 0.141388938 0.143808503 0.145324848 0.150272757 0.153634873 0.156680555 0.164947650 0.167731026 0.173170851 0.180540047 0.181577989 0.191794487 0.204614417 0.209968248 0.217254799 0.226811547 0.232360146 0.243729359 0.258026822 0.265184181 0.280927319 0.307918251 0.315956400 0.329690596 0.364823163 0.422095366 0.435489210 0.472766569 0.527454953 0.597820934 0.601727115 0.630586397 0.652257765 0.691861292 0.702555733 0.759072564 0.765916999 0.771227475 0.776007368 0.784006260 0.787724706 0.793311184 0.803973962 0.814206355 0.824842236 0.833587125 0.846982783 0.849206858 0.856422060 0.862628834 0.891655034 0.895973955 0.901366491 0.910263943 0.915228793 0.916024452 0.936500630 0.971584654 0.980561402 0.991422585 1.019272289 1.044472973 1.382989994 1.531774013</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">143</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4749285" y3="0.44307758" z3="1.89866916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74001382" y3="-0.35177807" z3="1.66892015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.98021055" y3="1.16999582" z3="2.56567393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71596474" y3="0.96417587" z3="0.95345534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72624528" y3="-0.14115216" z3="2.55381215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.25121554" y3="-0.78404576" z3="1.82044336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.42363236" y3="0.68265952" z3="2.79824482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45448845" y3="-0.9460049" z3="3.82704169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83486347" y3="-1.83147944" z3="3.58230302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40243195" y3="-1.35133703" z3="4.21658315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78835765" y3="-0.14269709" z3="4.93821752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23682414" y3="0.87126732" z3="5.02434654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71864344" y3="0.02882739" z3="4.71613581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90838698" y3="-0.773533" z3="6.33079492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14135794" y3="-0.66820767" z3="8.73813476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12585837" y3="-1.02549981" z3="9.08856432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80493174" y3="0.10097637" z3="9.46747991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17979431" y3="-1.86816434" z3="8.8057075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56831256" y3="-2.64769008" z3="8.1250233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20162903" y3="-2.29299576" z3="9.82998099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25736335" y3="-1.52396695" z3="8.41753661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65495547" y3="-0.75983583" z3="9.11641042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23909407" y3="-1.04907752" z3="7.41967984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21864783" y3="-2.71538167" z3="8.37503824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.19561398" y3="-2.37889863" z3="7.97451875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.83236545" y3="-3.45923267" z3="7.65281624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.45103853" y3="-3.39780823" z3="9.72234526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.8082295" y3="-2.67120047" z3="10.47494401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.52037117" y3="-3.84671771" z3="10.11510284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20651132" y3="-4.1999522" z3="9.64571858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62182917" y3="-1.78454753" z3="6.50129119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29105606" y3="-0.04444056" z3="7.37542052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53849663" y3="0.69585562" z3="7.07896686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29277765" y3="0.41715214" z3="5.80897845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50601298" y3="0.91212099" z3="5.21982801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26237622" y3="0.55824787" z3="5.292053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.06072732" y3="-0.66277117" z3="5.84572618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32025367" y3="1.00348681" z3="7.22006609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.46276948" y3="2.09949512" z3="7.15818401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19427241" y3="0.59418672" z3="7.76541238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06196854" y3="0.6968939" z3="8.0354489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84709124" y3="-0.38408755" z3="7.96106067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25607867" y3="0.91007844" z3="9.10392071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.83508661" y3="1.53023227" z3="7.61584703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.86797842" y3="2.26827047" z3="6.62039231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20129358" y3="1.82595982" z3="8.49164882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4749,.4431,1.8987;-1.74,-.3518,1.6689;-1.9802,1.17,2.5657;-2.716,.9642,.9535;-3.7262,-.1412,2.5538;-4.2512,-.784,1.8204;-4.4236,.6827,2.7982;-3.4545,-.946,3.827;-2.8349,-1.8315,3.5823;-4.4024,-1.3513,4.2166;-2.7884,-.1427,4.9382;-3.2368,.8713,5.0243;-1.7186,.0288,4.7161;-2.9084,-.7735,6.3308;-2.1414,-.6682,8.7381;-3.1259,-1.0255,9.0886;-1.8049,.101,9.4675;-1.1798,-1.8682,8.8057;-1.5683,-2.6477,8.125;-1.2016,-2.293,9.83;.2574,-1.524,8.4175;.655,-.7598,9.1164;.2391,-1.0491,7.4197;1.2186,-2.7154,8.375;2.1956,-2.3789,7.9745;.8324,-3.4592,7.6528;1.451,-3.3978,9.7223;1.8082,-2.6712,10.4749;.5204,-3.8467,10.1151;2.2065,-4.2,9.6457;-3.6218,-1.7845,6.5013;-2.2911,-.0444,7.3754;-1.5385,.6959,7.079;-6.2928,.4172,5.809;-5.506,.9121,5.2198;-7.2624,.5582,5.2921;-6.0607,-.6628,5.8457;-6.3203,1.0035,7.2201;-6.4628,2.0995,7.1582;-7.1943,.5942,7.7654;-5.062,.6969,8.0354;-4.8471,-.3841,7.9611;-5.2561,.9101,9.1039;-3.8351,1.5302,7.6158;-3.868,2.2683,6.6204;-3.2013,1.826,8.4916;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722638509641</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">0.003099150358 0.000781288490 0.029882297680 0.008509438128</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="132">-0.041828478 -0.001459719 0.000180701 0.000785985 0.001133248 0.001423455 0.001931442 0.002354796 0.002641812 0.002667059 0.003946729 0.006221096 0.006403456 0.007483909 0.009207291 0.010954374 0.011539407 0.012820528 0.015707027 0.016835363 0.018470128 0.019373654 0.020499665 0.022252636 0.024422148 0.026367086 0.027286223 0.030375672 0.033867173 0.034634001 0.036261071 0.036907906 0.042790391 0.046013624 0.046654318 0.048830520 0.050429016 0.051810040 0.052209070 0.052458934 0.052791753 0.058142698 0.058558896 0.061332544 0.062532488 0.068046262 0.069355432 0.070488963 0.072258641 0.075215387 0.076534864 0.079503705 0.079894766 0.081787366 0.082997700 0.087902046 0.090571278 0.097937822 0.099464107 0.108922720 0.110567713 0.111679913 0.112412875 0.117827399 0.122242083 0.128215916 0.129655449 0.135349597 0.141512204 0.144104362 0.145376648 0.150268657 0.153823246 0.156781219 0.165021595 0.167855010 0.173191349 0.180720797 0.181583093 0.191976266 0.204664124 0.210046142 0.217252225 0.227001307 0.232365607 0.243720640 0.258027834 0.265248798 0.280969230 0.307934462 0.315939258 0.329770962 0.364822633 0.422122788 0.435520474 0.472768159 0.527456942 0.598180024 0.601759196 0.630586638 0.652257961 0.691868019 0.702846522 0.759088785 0.765985874 0.771267419 0.776008926 0.784381256 0.787724751 0.793490616 0.803973867 0.814209110 0.824850820 0.834179531 0.847012838 0.849206518 0.856463775 0.863550752 0.892410412 0.896238999 0.901365822 0.910859272 0.915393054 0.916185436 0.936627694 0.972053899 0.980651990 0.991424732 1.019272163 1.044475776 1.383000612 1.531781443</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">144</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4944031" y3="0.46060559" z3="1.89935411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75261484" y3="-0.32501822" z3="1.66222869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.00441038" y3="1.18930136" z3="2.56783872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74584703" y3="0.98403257" z3="0.95831741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.73589444" y3="-0.14119443" z3="2.55771794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.25726814" y3="-0.78663274" z3="1.82406141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.4414598" y3="0.67338764" z3="2.80964379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44795102" y3="-0.94915769" z3="3.8256074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82154236" y3="-1.82755859" z3="3.57243252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38929118" y3="-1.36527057" z3="4.22010619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78213852" y3="-0.1445989" z3="4.93636518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2300951" y3="0.86974403" z3="5.02199288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7121728" y3="0.02665343" z3="4.71502546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90399586" y3="-0.77317074" z3="6.32981219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13985337" y3="-0.66559889" z3="8.73668802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12865719" y3="-1.01730504" z3="9.08994661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80567817" y3="0.10068927" z3="9.46541074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18325796" y3="-1.86957761" z3="8.80404763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57483938" y3="-2.64717319" z3="8.12200151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20676749" y3="-2.29599431" z3="9.8268788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25510874" y3="-1.53076922" z3="8.41707479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65590521" y3="-0.76718335" z3="9.11621668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23727537" y3="-1.05566381" z3="7.42078982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21400927" y3="-2.72467411" z3="8.37683654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.18766829" y3="-2.38894173" z3="7.97328104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.82574642" y3="-3.47406084" z3="7.66048888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.44574901" y3="-3.39468524" z3="9.73264825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.80736491" y3="-2.66089386" z3="10.47863559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.51952385" y3="-3.84271451" z3="10.12871671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19889818" y3="-4.2010125" z3="9.65876025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61561025" y3="-1.78491694" z3="6.50176178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29027725" y3="-0.04085329" z3="7.37455034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53581577" y3="0.69720532" z3="7.07801295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28076905" y3="0.40577524" z3="5.80642538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49026137" y3="0.89695792" z3="5.21707316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24694497" y3="0.54296617" z3="5.28728756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04320325" y3="-0.66921154" z3="5.84617552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.31445083" y3="0.99921502" z3="7.21199838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45755936" y3="2.09210362" z3="7.14610234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19002614" y3="0.59155836" z3="7.75418729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05662115" y3="0.70241768" z3="8.03390681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84319617" y3="-0.38163696" z3="7.97134854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25306932" y3="0.92710288" z3="9.10235585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.82870386" y3="1.53401752" z3="7.61286271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.86046733" y3="2.27109617" z3="6.61594884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19610384" y3="1.83109526" z3="8.48896504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4944,.4606,1.8994;-1.7526,-.325,1.6622;-2.0044,1.1893,2.5678;-2.7458,.984,.9583;-3.7359,-.1412,2.5577;-4.2573,-.7866,1.8241;-4.4415,.6734,2.8096;-3.448,-.9492,3.8256;-2.8215,-1.8276,3.5724;-4.3893,-1.3653,4.2201;-2.7821,-.1446,4.9364;-3.2301,.8697,5.022;-1.7122,.0267,4.715;-2.904,-.7732,6.3298;-2.1399,-.6656,8.7367;-3.1287,-1.0173,9.0899;-1.8057,.1007,9.4654;-1.1833,-1.8696,8.804;-1.5748,-2.6472,8.122;-1.2068,-2.296,9.8269;.2551,-1.5308,8.4171;.6559,-.7672,9.1162;.2373,-1.0557,7.4208;1.214,-2.7247,8.3768;2.1877,-2.3889,7.9733;.8257,-3.4741,7.6605;1.4457,-3.3947,9.7326;1.8074,-2.6609,10.4786;.5195,-3.8427,10.1287;2.1989,-4.201,9.6588;-3.6156,-1.7849,6.5018;-2.2903,-.0409,7.3746;-1.5358,.6972,7.078;-6.2808,.4058,5.8064;-5.4903,.897,5.2171;-7.2469,.543,5.2873;-6.0432,-.6692,5.8462;-6.3145,.9992,7.212;-6.4576,2.0921,7.1461;-7.19,.5916,7.7542;-5.0566,.7024,8.0339;-4.8432,-.3816,7.9713;-5.2531,.9271,9.1024;-3.8287,1.534,7.6129;-3.8605,2.2711,6.6159;-3.1961,1.8311,8.489;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722635435160</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">0.002936734922 0.000723595022 0.029458713219 0.008507309509</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="132">-0.041817103 -0.001294070 0.000210907 0.000785089 0.001229883 0.001425519 0.001978291 0.002377082 0.002652471 0.002675387 0.003960322 0.006220511 0.006426032 0.007510469 0.009387753 0.010981179 0.011591304 0.012834360 0.015709909 0.016839443 0.018478264 0.019379376 0.020499193 0.022253294 0.024451039 0.026368311 0.027298537 0.030378187 0.033869234 0.034634333 0.036260703 0.036910133 0.042790272 0.046017279 0.046654593 0.048858266 0.050459812 0.051812183 0.052215988 0.052474451 0.052803585 0.058140130 0.058563378 0.061334109 0.062537408 0.068142510 0.069460026 0.070541903 0.072266879 0.075212492 0.076537991 0.079518697 0.079956514 0.081806981 0.083007872 0.087987647 0.090574082 0.097975717 0.099503895 0.109083451 0.110571979 0.112012764 0.112413865 0.117855823 0.122508673 0.128234410 0.129703586 0.135348352 0.141579539 0.144349487 0.145501718 0.150264128 0.153885391 0.156816459 0.165065316 0.168199606 0.173190050 0.180864666 0.181581296 0.192055849 0.204762283 0.210105365 0.217263583 0.227131888 0.232401369 0.243701911 0.258028349 0.265356726 0.281067809 0.307932445 0.315981041 0.329829062 0.364825597 0.422183580 0.435593264 0.472797325 0.527469212 0.598550305 0.601780433 0.630587163 0.652257377 0.691878610 0.702958079 0.759095695 0.765998796 0.771278224 0.776010273 0.784585214 0.787727797 0.793645579 0.803975884 0.814217209 0.824850913 0.834374817 0.847203232 0.849230588 0.856517180 0.864164491 0.892714373 0.896326082 0.901371110 0.911235255 0.915479573 0.916352256 0.936779116 0.972791552 0.980825394 0.991528716 1.019521468 1.044621861 1.383083862 1.531781428</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">145</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51242564" y3="0.4747031" z3="1.90082606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75972037" y3="-0.29900879" z3="1.65806753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03100569" y3="1.20829345" z3="2.57011016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.77530575" y3="0.99756082" z3="0.96249311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.74245895" y3="-0.14697447" z3="2.56180439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.25711618" y3="-0.79789738" z3="1.82832347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.45862681" y3="0.65651717" z3="2.81858284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43852086" y3="-0.95376585" z3="3.82632824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80211746" y3="-1.82339682" z3="3.56840902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37253615" y3="-1.3827914" z3="4.22410894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77853535" y3="-0.14348964" z3="4.93620142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23160078" y3="0.86845392" z3="5.01996415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70960414" y3="0.03370865" z3="4.71615013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89903533" y3="-0.77002085" z3="6.33056969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13686165" y3="-0.65800319" z3="8.73809842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12363855" y3="-1.00765615" z3="9.093514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79555101" y3="0.10919052" z3="9.46537047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18328949" y3="-1.86299652" z3="8.80485545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57702762" y3="-2.63886715" z3="8.12270877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20836201" y3="-2.28894097" z3="9.82846121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25658871" y3="-1.52905847" z3="8.41937485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65736814" y3="-0.76674781" z3="9.11798393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24400298" y3="-1.05558067" z3="7.42122027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21049339" y3="-2.72779645" z3="8.38219028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.18862599" y3="-2.39812454" z3="7.98341982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.82076471" y3="-3.47191999" z3="7.66254114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.43665431" y3="-3.40606814" z3="9.73205209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79873395" y3="-2.67967512" z3="10.48144852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.50312216" y3="-3.84588567" z3="10.12459293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1852603" y3="-4.21672407" z3="9.6591435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60719311" y3="-1.78362089" z3="6.50389371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28825444" y3="-0.03378634" z3="7.37532951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53274253" y3="0.70316403" z3="7.07788681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27095676" y3="0.39504577" z3="5.80231802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48366422" y3="0.88545415" z3="5.20886648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.23927383" y3="0.52439349" z3="5.27824029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03253104" y3="-0.68387561" z3="5.8539142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.30805532" y3="0.99865441" z3="7.20585278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45097047" y3="2.09360408" z3="7.13004883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18540681" y3="0.59560938" z3="7.75112147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0538835" y3="0.70472987" z3="8.03316973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83846995" y3="-0.37740007" z3="7.97524468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.2538026" y3="0.93172462" z3="9.09795013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.82419095" y3="1.53364881" z3="7.6089485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.85823403" y3="2.26930977" z3="6.61069122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19461409" y3="1.83676324" z3="8.48549713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5124,.4747,1.9008;-1.7597,-.299,1.6581;-2.031,1.2083,2.5701;-2.7753,.9976,.9625;-3.7425,-.147,2.5618;-4.2571,-.7979,1.8283;-4.4586,.6565,2.8186;-3.4385,-.9538,3.8263;-2.8021,-1.8234,3.5684;-4.3725,-1.3828,4.2241;-2.7785,-.1435,4.9362;-3.2316,.8685,5.02;-1.7096,.0337,4.7162;-2.899,-.77,6.3306;-2.1369,-.658,8.7381;-3.1236,-1.0077,9.0935;-1.7956,.1092,9.4654;-1.1833,-1.863,8.8049;-1.577,-2.6389,8.1227;-1.2084,-2.2889,9.8285;.2566,-1.5291,8.4194;.6574,-.7667,9.118;.244,-1.0556,7.4212;1.2105,-2.7278,8.3822;2.1886,-2.3981,7.9834;.8208,-3.4719,7.6625;1.4367,-3.4061,9.7321;1.7987,-2.6797,10.4814;.5031,-3.8459,10.1246;2.1853,-4.2167,9.6591;-3.6072,-1.7836,6.5039;-2.2883,-.0338,7.3753;-1.5327,.7032,7.0779;-6.271,.395,5.8023;-5.4837,.8855,5.2089;-7.2393,.5244,5.2782;-6.0325,-.6839,5.8539;-6.3081,.9987,7.2059;-6.451,2.0936,7.13;-7.1854,.5956,7.7511;-5.0539,.7047,8.0332;-4.8385,-.3774,7.9752;-5.2538,.9317,9.098;-3.8242,1.5336,7.6089;-3.8582,2.2693,6.6107;-3.1946,1.8368,8.4855;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722636297110</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">0.002620117529 0.000619506495 0.024445544700 0.008510138870</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="132">-0.041817136 -0.001241553 0.000199043 0.000783634 0.001228656 0.001425596 0.002096660 0.002369141 0.002652805 0.002677128 0.003960413 0.006260163 0.006515028 0.007501129 0.009546855 0.010997174 0.011629468 0.012847203 0.015755325 0.016856479 0.018552576 0.019387515 0.020524348 0.022282707 0.024469172 0.026367797 0.027296800 0.030377118 0.033869325 0.034634256 0.036261549 0.036910392 0.042790831 0.046021794 0.046660261 0.048865742 0.050477887 0.051812212 0.052217957 0.052475139 0.052804519 0.058139647 0.058563806 0.061332427 0.062568725 0.068196522 0.069567915 0.070592137 0.072267010 0.075307402 0.076536064 0.079519763 0.080016780 0.081811049 0.083015240 0.088104751 0.090596050 0.097989730 0.099514493 0.109274588 0.110585822 0.112216342 0.112424026 0.117979328 0.122870393 0.128236690 0.129724882 0.135349287 0.141618911 0.144528935 0.145613060 0.150263022 0.153877119 0.156814088 0.165118317 0.168757252 0.173209150 0.180921072 0.181640611 0.192081551 0.204844209 0.210105172 0.217271993 0.227280501 0.232427725 0.243755740 0.258028114 0.265408117 0.281241574 0.307935799 0.316084269 0.329855291 0.364843391 0.422270538 0.435730439 0.472799177 0.527482612 0.599010721 0.601796074 0.630588317 0.652263634 0.691919771 0.703082097 0.759108286 0.766010949 0.771277798 0.776013572 0.784894615 0.787734250 0.794046215 0.803985070 0.814235292 0.824936144 0.834392649 0.847224377 0.849233544 0.856551200 0.864309211 0.892928767 0.896324964 0.901381169 0.911350597 0.915490352 0.916387456 0.936882061 0.973483059 0.980841526 0.991581972 1.019747130 1.044735881 1.383098461 1.531796743</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">146</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52062673" y3="0.48355001" z3="1.90432242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75770731" y3="-0.2797549" z3="1.65990107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04870413" y3="1.22306185" z3="2.57426523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.79134573" y3="1.00388347" z3="0.96692316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.74166914" y3="-0.15566135" z3="2.56547739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.24781379" y3="-0.81341181" z3="1.83173545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.46889477" y3="0.63779806" z3="2.82356627">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42570359" y3="-0.95953313" z3="3.82911326">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77984125" y3="-1.82201306" z3="3.56888888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35428504" y3="-1.39903093" z3="4.22861515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77170059" y3="-0.14242015" z3="4.93814429">
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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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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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">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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.18100167" y3="-2.41023955" z3="7.97400073">
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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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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28697597" y3="-0.02036215" z3="7.3777699">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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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">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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83245159" y3="-0.37917008" z3="7.97477487">
                           <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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19810397" y3="1.84613673" z3="8.48289263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5206,.4836,1.9043;-1.7577,-.2798,1.6599;-2.0487,1.2231,2.5743;-2.7913,1.0039,.9669;-3.7417,-.1557,2.5655;-4.2478,-.8134,1.8317;-4.4689,.6378,2.8236;-3.4257,-.9595,3.8291;-2.7798,-1.822,3.5689;-4.3543,-1.399,4.2286;-2.7717,-.1424,4.9381;-3.2301,.868,5.0197;-1.703,.0402,4.719;-2.8909,-.7652,6.3341;-2.1316,-.6407,8.7425;-3.1194,-.9832,9.1047;-1.7836,.1274,9.4647;-1.1857,-1.8535,8.8091;-1.5856,-2.6293,8.1298;-1.2118,-2.2769,9.8336;.2561,-1.5293,8.4189;.6666,-.7703,9.1183;.2428,-1.0536,7.422;1.2007,-2.7344,8.3749;2.181,-2.4102,7.974;.804,-3.4748,7.6538;1.4226,-3.4166,9.7258;1.7931,-2.6922,10.4769;.4891,-3.8542,10.1188;2.1666,-4.2293,9.6486;-3.5932,-1.7821,6.5105;-2.287,-.0204,7.3778;-1.5321,.7162,7.0771;-6.2698,.3857,5.8021;-5.4821,.878,5.2111;-7.2356,.5135,5.2822;-6.0281,-.6874,5.85;-6.3071,.9906,7.2023;-6.4534,2.0821,7.1273;-7.182,.5837,7.7455;-5.0508,.7045,8.0294;-4.8325,-.3792,7.9748;-5.2521,.9344,9.0954;-3.8228,1.536,7.6049;-3.8599,2.2703,6.6046;-3.1981,1.8461,8.4829;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722645440969</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">0.003836523745 0.000728050422 0.026239321032 0.008514948322</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="132">-0.041840394 -0.001422209 0.000204918 0.000783057 0.001247263 0.001425196 0.002153927 0.002369138 0.002652505 0.002677218 0.003962947 0.006262121 0.006612099 0.007490185 0.009657260 0.010993227 0.011667250 0.012893674 0.015864471 0.016857310 0.018629595 0.019406619 0.020573765 0.022298372 0.024482303 0.026367499 0.027295062 0.030375171 0.033869586 0.034634459 0.036265849 0.036913192 0.042793613 0.046034510 0.046673181 0.048864613 0.050480887 0.051814180 0.052217585 0.052486190 0.052804586 0.058136657 0.058565771 0.061349439 0.062568162 0.068196050 0.069567021 0.070591856 0.072268206 0.075498906 0.076535192 0.079520026 0.080078449 0.081812992 0.083014120 0.088413815 0.090632980 0.098008891 0.099531469 0.109342643 0.110655403 0.112308376 0.112446037 0.118066258 0.123099359 0.128243050 0.129752189 0.135352366 0.141617728 0.144535156 0.145670420 0.150266414 0.153914500 0.156840456 0.165136197 0.169465234 0.173331835 0.180926601 0.181741674 0.192078843 0.204843825 0.210106072 0.217329556 0.227304464 0.232437351 0.243930406 0.258030942 0.265477589 0.281278248 0.307939540 0.316450740 0.329884286 0.364842515 0.422388793 0.436167176 0.472800796 0.527483322 0.599474366 0.601807150 0.630588911 0.652270364 0.691926859 0.703170220 0.759108351 0.766011198 0.771277326 0.776014825 0.784990253 0.787756680 0.794324409 0.803984979 0.814244556 0.825032115 0.834437122 0.847249193 0.849255164 0.856590249 0.864327129 0.893049747 0.896352255 0.901381176 0.911354327 0.915491505 0.916384817 0.937022031 0.974576342 0.980884161 0.991722349 1.020222232 1.044872134 1.383148630 1.531800915</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">147</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.5209069" y3="0.48454607" z3="1.90814689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74815555" y3="-0.2701905" z3="1.66859926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05971653" y3="1.23150132" z3="2.57737421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.79500401" y3="0.99872042" z3="0.9686041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.73634948" y3="-0.16658517" z3="2.56725436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.23371153" y3="-0.83121982" z3="1.83385343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.47255221" y3="0.61935532" z3="2.82178125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41506995" y3="-0.96363789" z3="3.83326227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76218343" y3="-1.82137059" z3="3.57673189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34044804" y3="-1.40930648" z3="4.23305403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76912349" y3="-0.13777713" z3="4.94041712">
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                        </atom>
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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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88525972" y3="-0.75764674" z3="6.33743523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12602178" y3="-0.62699006" z3="8.74528103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.11373759" y3="-0.9640281" z3="9.11258862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77452204" y3="0.1412858" z3="9.46378122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18419564" y3="-1.84139784" z3="8.81357027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58769101" y3="-2.61657697" z3="8.13681278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21044382" y3="-2.26273891" z3="9.83891279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25783135" y3="-1.52478408" z3="8.42223423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67419278" y3="-0.77558718" z3="9.12578909">
                           <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="a24" x3="1.19464251" y3="-2.73616629" z3="8.36774993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.17480791" y3="-2.41372192" z3="7.97123911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79323269" y3="-3.4667202" z3="7.64019324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.41303267" y3="-3.43151922" z3="9.71155882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78576341" y3="-2.71844599" z3="10.4689853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.47528588" y3="-3.8647606" z3="10.09973375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14953043" y3="-4.25368376" z3="9.62718928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58359925" y3="-1.77668704" z3="6.5159289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28445001" y3="-0.00821966" z3="7.38017052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53123048" y3="0.72925121" z3="7.07869148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.2711157" y3="0.3791034" z3="5.80244673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48611677" y3="0.86977981" z3="5.20551909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24096918" y3="0.5028565" z3="5.27835687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02887407" y3="-0.69995993" z3="5.85704455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.30841571" y3="0.98787109" z3="7.20393142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45647977" y3="2.0811638" z3="7.12373082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18300947" y3="0.58282571" z3="7.75304506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05087165" y3="0.70312391" z3="8.029993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83138892" y3="-0.37900831" z3="7.97418275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.24982181" y3="0.93152426" z3="9.09518399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.82587997" y3="1.53864261" z3="7.60060456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.86672888" y3="2.26944129" z3="6.59767704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20489773" y3="1.8577512" z3="8.47815959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5209,.4845,1.9081;-1.7482,-.2702,1.6686;-2.0597,1.2315,2.5774;-2.795,.9987,.9686;-3.7363,-.1666,2.5673;-4.2337,-.8312,1.8339;-4.4726,.6194,2.8218;-3.4151,-.9636,3.8333;-2.7622,-1.8214,3.5767;-4.3404,-1.4093,4.2331;-2.7691,-.1378,4.9404;-3.2362,.8686,5.0192;-1.702,.0538,4.7225;-2.8853,-.7576,6.3374;-2.126,-.627,8.7453;-3.1137,-.964,9.1126;-1.7745,.1413,9.4638;-1.1842,-1.8414,8.8136;-1.5877,-2.6166,8.1368;-1.2104,-2.2627,9.8389;.2578,-1.5248,8.4222;.6742,-.7756,9.1258;.2449,-1.0419,7.4294;1.1946,-2.7362,8.3677;2.1748,-2.4137,7.9712;.7932,-3.4667,7.6402;1.413,-3.4315,9.7116;1.7858,-2.7184,10.469;.4753,-3.8648,10.0997;2.1495,-4.2537,9.6272;-3.5836,-1.7767,6.5159;-2.2845,-.0082,7.3802;-1.5312,.7293,7.0787;-6.2711,.3791,5.8024;-5.4861,.8698,5.2055;-7.241,.5029,5.2784;-6.0289,-.7,5.857;-6.3084,.9879,7.2039;-6.4565,2.0812,7.1237;-7.183,.5828,7.753;-5.0509,.7031,8.03;-4.8314,-.379,7.9742;-5.2498,.9315,9.0952;-3.8259,1.5386,7.6006;-3.8667,2.2694,6.5977;-3.2049,1.8578,8.4782;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722654926592</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">0.003082643004 0.000733114488 0.025956604629 0.008512994503</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="132">-0.041782076 -0.001599845 0.000171657 0.000780609 0.001241791 0.001425177 0.002158086 0.002402584 0.002652900 0.002681607 0.003999554 0.006275925 0.006688944 0.007478963 0.009686238 0.011002545 0.011687927 0.012957432 0.015984781 0.016868504 0.018863065 0.019488358 0.020707771 0.022364944 0.024481990 0.026371611 0.027302065 0.030377818 0.033870221 0.034637254 0.036266595 0.036912424 0.042794224 0.046043302 0.046693537 0.048864695 0.050481164 0.051815965 0.052228883 0.052516753 0.052806114 0.058136450 0.058564417 0.061411531 0.062570119 0.068218690 0.069565113 0.070592413 0.072288230 0.075716885 0.076534563 0.079534584 0.080137846 0.081809315 0.083016201 0.088725255 0.090684410 0.098006309 0.099528358 0.109475998 0.110842588 0.112393824 0.112538530 0.118180403 0.123354890 0.128241229 0.129748366 0.135352215 0.141626480 0.144533449 0.145666507 0.150267706 0.153988737 0.156989888 0.165146201 0.170158071 0.173510860 0.180951876 0.182049492 0.192091013 0.204842314 0.210185206 0.217345441 0.227311453 0.232436299 0.244037436 0.258034945 0.265492763 0.281435669 0.307939927 0.316970138 0.329911315 0.364847315 0.422438979 0.436449585 0.472817930 0.527507859 0.599898015 0.601807274 0.630600933 0.652271154 0.691991657 0.703224895 0.759117075 0.766014407 0.771307918 0.776016818 0.785141542 0.787760153 0.794607264 0.803991294 0.814247254 0.825398347 0.834854016 0.847361077 0.849313201 0.856588069 0.864394945 0.893050850 0.896475941 0.901381029 0.911382318 0.915502431 0.916407257 0.937118792 0.975446482 0.980883970 0.991818851 1.020720436 1.044949289 1.383166410 1.531805621</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">148</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51714665" y3="0.48153266" z3="1.91002889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7398914" y3="-0.26947945" z3="1.67387895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.06160669" y3="1.23297538" z3="2.57795007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.79279718" y3="0.99135028" z3="0.96814026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72984465" y3="-0.17465236" z3="2.56915991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.22180104" y3="-0.84394185" z3="1.83634687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.47103511" y3="0.6076613" z3="2.82035098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4062297" y3="-0.96703278" z3="3.83808048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74814049" y3="-1.82180221" z3="3.58425197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32969164" y3="-1.41648856" z3="4.2376674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76693264" y3="-0.13538946" z3="4.94430556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2412423" y3="0.86783247" z3="5.02054686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70128497" y3="0.06350373" z3="4.72637122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87980313" y3="-0.75324454" z3="6.34266866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12084012" y3="-0.61040532" z3="8.752105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10716547" y3="-0.94288783" z3="9.12636017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75877354" y3="0.16239446" z3="9.46479291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1826927" y3="-1.82850145" z3="8.8211376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59304698" y3="-2.60451928" z3="8.14769518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.2064664" y3="-2.24608226" z3="9.84810927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25990093" y3="-1.51835563" z3="8.42375823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68586903" y3="-0.77217035" z3="9.12764384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24737578" y3="-1.03267841" z3="7.43104449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18719476" y3="-2.73661626" z3="8.36027031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.17337636" y3="-2.42103563" z3="7.96443429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77990049" y3="-3.45780132" z3="7.62640736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40003792" y3="-3.44836925" z3="9.69625153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77945526" y3="-2.74440259" z3="10.46143178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.45938917" y3="-3.87982013" z3="10.08051375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13369783" y3="-4.26774978" z3="9.60460924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57486704" y3="-1.77438972" z3="6.52355724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28203756" y3="0.00126781" z3="7.3833649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53151406" y3="0.74062952" z3="7.07871886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27781516" y3="0.3749264" z3="5.80298605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49174634" y3="0.86726455" z3="5.20995199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24447592" y3="0.50245594" z3="5.28523448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03561986" y3="-0.69823149" z3="5.84893542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.31317643" y3="0.97960915" z3="7.20363012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.46748583" y3="2.07020227" z3="7.12782581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18315682" y3="0.56719664" z3="7.74976924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0510998" y3="0.70132233" z3="8.02588707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82501272" y3="-0.38058958" z3="7.96630774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25084909" y3="0.92626069" z3="9.09253186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.82983143" y3="1.54198763" z3="7.59966367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.87363938" y3="2.27153117" z3="6.5956305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2114061" y3="1.86518931" z3="8.47758025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5171,.4815,1.91;-1.7399,-.2695,1.6739;-2.0616,1.233,2.578;-2.7928,.9914,.9681;-3.7298,-.1747,2.5692;-4.2218,-.8439,1.8363;-4.471,.6077,2.8204;-3.4062,-.967,3.8381;-2.7481,-1.8218,3.5843;-4.3297,-1.4165,4.2377;-2.7669,-.1354,4.9443;-3.2412,.8678,5.0205;-1.7013,.0635,4.7264;-2.8798,-.7532,6.3427;-2.1208,-.6104,8.7521;-3.1072,-.9429,9.1264;-1.7588,.1624,9.4648;-1.1827,-1.8285,8.8211;-1.593,-2.6045,8.1477;-1.2065,-2.2461,9.8481;.2599,-1.5184,8.4238;.6859,-.7722,9.1276;.2474,-1.0327,7.431;1.1872,-2.7366,8.3603;2.1734,-2.421,7.9644;.7799,-3.4578,7.6264;1.4,-3.4484,9.6963;1.7795,-2.7444,10.4614;.4594,-3.8798,10.0805;2.1337,-4.2677,9.6046;-3.5749,-1.7744,6.5236;-2.282,.0013,7.3834;-1.5315,.7406,7.0787;-6.2778,.3749,5.803;-5.4917,.8673,5.21;-7.2445,.5025,5.2852;-6.0356,-.6982,5.8489;-6.3132,.9796,7.2036;-6.4675,2.0702,7.1278;-7.1832,.5672,7.7498;-5.0511,.7013,8.0259;-4.825,-.3806,7.9663;-5.2508,.9263,9.0925;-3.8298,1.542,7.5997;-3.8736,2.2715,6.5956;-3.2114,1.8652,8.4776;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722663684592</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">0.003715817814 0.000856702590 0.026683248012 0.008513625890</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="132">-0.041706048 -0.001781645 0.000157915 0.000781956 0.001237685 0.001435136 0.002168206 0.002393300 0.002655153 0.002710574 0.004012107 0.006276962 0.006704842 0.007478907 0.009686829 0.011012649 0.011708475 0.013022907 0.016001594 0.016879063 0.019004437 0.019609341 0.020911962 0.022421650 0.024482563 0.026389833 0.027344638 0.030375887 0.033871026 0.034665859 0.036266654 0.036916007 0.042794508 0.046046946 0.046705261 0.048873769 0.050485510 0.051816145 0.052240125 0.052568720 0.052813452 0.058137758 0.058567663 0.061498987 0.062573216 0.068302033 0.069573161 0.070596267 0.072322041 0.075924786 0.076536954 0.079569827 0.080209379 0.081807826 0.083051545 0.089053016 0.090765240 0.098009398 0.099537125 0.109524701 0.111069859 0.112413668 0.112823170 0.118219849 0.123502885 0.128240351 0.129748247 0.135352546 0.141680461 0.144593885 0.145681128 0.150268529 0.154046958 0.157162614 0.165145106 0.170769188 0.173809667 0.180995328 0.182260055 0.192186735 0.204869038 0.210273647 0.217352809 0.227320851 0.232434131 0.244150410 0.258040069 0.265496757 0.281460445 0.307942914 0.317560440 0.329947018 0.364867792 0.422558334 0.437034049 0.472843917 0.527565331 0.600478144 0.601819500 0.630630220 0.652273529 0.692005851 0.703446628 0.759117853 0.766068423 0.771317254 0.776016882 0.785328879 0.787770422 0.794797592 0.803993521 0.814255272 0.825697158 0.835397619 0.847381903 0.849372424 0.856589529 0.864646379 0.893066979 0.896566551 0.901380795 0.911595938 0.915527581 0.916523774 0.937295884 0.976515516 0.980910873 0.992003016 1.021323749 1.044980989 1.383223175 1.531820477</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">149</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.50990785" y3="0.4754007" z3="1.91256992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72918453" y3="-0.27377" z3="1.6791101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05740824" y3="1.23043048" z3="2.57886169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.78580052" y3="0.98176502" z3="0.96888894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72152514" y3="-0.18278495" z3="2.57238069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.21080852" y3="-0.8558899" z3="1.84111081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.46556412" y3="0.59819396" z3="2.82042527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39696867" y3="-0.96992864" z3="3.84434497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7355423" y3="-1.82346674" z3="3.59461555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3196045" y3="-1.42138303" z3="4.24454392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76146906" y3="-0.13192866" z3="4.94852831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24101229" y3="0.86929994" z3="5.02199571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69630557" y3="0.07137192" z3="4.73004769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87140095" y3="-0.74691713" z3="6.34842078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11310943" y3="-0.59579245" z3="8.75656002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10105665" y3="-0.92215534" z3="9.13367661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75380602" y3="0.17568927" z3="9.4653648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18016961" y3="-1.81799388" z3="8.82840293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59329843" y3="-2.59279463" z3="8.15805732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20349875" y3="-2.2329566" z3="9.8562114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26245882" y3="-1.51480184" z3="8.42591019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69570401" y3="-0.77756541" z3="9.13283422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24549494" y3="-1.0221192" z3="7.43742326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18256493" y3="-2.73691412" z3="8.34790525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.16593" y3="-2.42024496" z3="7.95492915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76874124" y3="-3.44919069" z3="7.60816999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39133958" y3="-3.45979709" z3="9.67944415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77399115" y3="-2.76582622" z3="10.45047554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.44899964" y3="-3.88963233" z3="10.05867089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11685926" y3="-4.29069192" z3="9.57792599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56293818" y3="-1.77036605" z3="6.53164697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27487413" y3="0.01111742" z3="7.38659519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53104853" y3="0.75623193" z3="7.0812756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28452242" y3="0.3723094" z3="5.80337253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50153129" y3="0.86666296" z3="5.20736674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25617901" y3="0.49710099" z3="5.28367747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0422398" y3="-0.70652911" z3="5.8521713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.31845027" y3="0.97617008" z3="7.20644971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.47558543" y3="2.06825597" z3="7.12924109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18827571" y3="0.56383641" z3="7.75824187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05522903" y3="0.69749966" z3="8.02512663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82656359" y3="-0.38235605" z3="7.96148327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25199581" y3="0.91850832" z3="9.09223417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8405031" y3="1.54743493" z3="7.5966735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88553788" y3="2.27275924" z3="6.59080067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22313707" y3="1.87421454" z3="8.47372546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5099,.4754,1.9126;-1.7292,-.2738,1.6791;-2.0574,1.2304,2.5789;-2.7858,.9818,.9689;-3.7215,-.1828,2.5724;-4.2108,-.8559,1.8411;-4.4656,.5982,2.8204;-3.397,-.9699,3.8443;-2.7355,-1.8235,3.5946;-4.3196,-1.4214,4.2445;-2.7615,-.1319,4.9485;-3.241,.8693,5.022;-1.6963,.0714,4.73;-2.8714,-.7469,6.3484;-2.1131,-.5958,8.7566;-3.1011,-.9222,9.1337;-1.7538,.1757,9.4654;-1.1802,-1.818,8.8284;-1.5933,-2.5928,8.1581;-1.2035,-2.233,9.8562;.2625,-1.5148,8.4259;.6957,-.7776,9.1328;.2455,-1.0221,7.4374;1.1826,-2.7369,8.3479;2.1659,-2.4202,7.9549;.7687,-3.4492,7.6082;1.3913,-3.4598,9.6794;1.774,-2.7658,10.4505;.449,-3.8896,10.0587;2.1169,-4.2907,9.5779;-3.5629,-1.7704,6.5316;-2.2749,.0111,7.3866;-1.531,.7562,7.0813;-6.2845,.3723,5.8034;-5.5015,.8667,5.2074;-7.2562,.4971,5.2837;-6.0422,-.7065,5.8522;-6.3185,.9762,7.2064;-6.4756,2.0683,7.1292;-7.1883,.5638,7.7582;-5.0552,.6975,8.0251;-4.8266,-.3824,7.9615;-5.252,.9185,9.0922;-3.8405,1.5474,7.5967;-3.8855,2.2728,6.5908;-3.2231,1.8742,8.4737;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722675112024</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">0.003148399181 0.000861172146 0.026039167164 0.008513948034</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="132">-0.041687565 -0.001754733 0.000154851 0.000778941 0.001238575 0.001434219 0.002187967 0.002392761 0.002655010 0.002717991 0.004011524 0.006277801 0.006707840 0.007490318 0.009700171 0.011014337 0.011720689 0.013115796 0.016000628 0.016909808 0.019054376 0.019716027 0.021085976 0.022455758 0.024479304 0.026403055 0.027431618 0.030382938 0.033876812 0.034729893 0.036266796 0.036914905 0.042801288 0.046052363 0.046734940 0.048879134 0.050501139 0.051816931 0.052241749 0.052609192 0.052836599 0.058140397 0.058573136 0.061544854 0.062572299 0.068547061 0.069598968 0.070601781 0.072385586 0.076091195 0.076537215 0.079586695 0.080255050 0.081806523 0.083090547 0.089215830 0.090803011 0.098025648 0.099552171 0.109534462 0.111256790 0.112417447 0.113381620 0.118242674 0.123601693 0.128240679 0.129750166 0.135355947 0.141741956 0.144648790 0.145794545 0.150269770 0.154114238 0.157278360 0.165149078 0.170975575 0.174048760 0.181078749 0.182641617 0.192316696 0.204890011 0.210383443 0.217352183 0.227336585 0.232498638 0.244186944 0.258148576 0.265496587 0.281501904 0.307967133 0.317858166 0.330002185 0.364908651 0.422603593 0.437302086 0.472843268 0.527649699 0.600905630 0.601851590 0.630733439 0.652323053 0.692009883 0.703649756 0.759149277 0.766249961 0.771369479 0.776028267 0.785599448 0.787774368 0.794868431 0.803993718 0.814257109 0.826115561 0.836183495 0.847537524 0.849446097 0.856609759 0.865237742 0.893220122 0.896627311 0.901380747 0.912027922 0.915560596 0.916854055 0.937393078 0.977334786 0.980953039 0.992039440 1.021769689 1.044999625 1.383260450 1.531830177</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">150</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.50100003" y3="0.4658936" z3="1.91461359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72051972" y3="-0.28411861" z3="1.68812691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05045285" y3="1.22461792" z3="2.57746079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.77477531" y3="0.96653739" z3="0.96755453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7132748" y3="-0.18964277" z3="2.57490478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20067185" y3="-0.86626589" z3="1.84598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.45810507" y3="0.59178729" z3="2.81772245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39039967" y3="-0.97092603" z3="3.85069486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72771108" y3="-1.82443439" z3="3.60604254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3128188" y3="-1.42182612" z3="4.25066771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75883812" y3="-0.12768742" z3="4.95251625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24400885" y3="0.87046429" z3="5.02307865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69539141" y3="0.08078151" z3="4.733151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86508313" y3="-0.7411015" z3="6.35360827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10937734" y3="-0.58311179" z3="8.76242165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09560641" y3="-0.90569339" z3="9.14528909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73598385" y3="0.19324417" z3="9.46712941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17897452" y3="-1.80668899" z3="8.83264494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60087922" y3="-2.58096446" z3="8.16362711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19967773" y3="-2.22074268" z3="9.86096111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26241684" y3="-1.50788123" z3="8.42732505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70329046" y3="-0.77889541" z3="9.13850886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24592881" y3="-1.0068347" z3="7.44328954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17419953" y3="-2.73596067" z3="8.3378927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1629836" y3="-2.42464893" z3="7.94594785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75741817" y3="-3.43712653" z3="7.59122034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38106" y3="-3.4751011" z3="9.6599607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76846721" y3="-2.7902168" z3="10.43827561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.43510952" y3="-3.90278237" z3="10.03766516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10482435" y3="-4.30036681" z3="9.55188683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55334968" y3="-1.76720373" z3="6.537856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27136028" y3="0.01868599" z3="7.38999541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53299698" y3="0.76933904" z3="7.08507616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29081366" y3="0.36768483" z3="5.80461929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50497667" y3="0.86019872" z3="5.21016421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25858612" y3="0.49903376" z3="5.28638481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04977395" y3="-0.70653428" z3="5.84705937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32570106" y3="0.968366" z3="7.20814212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48816472" y3="2.05893546" z3="7.13414494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18996537" y3="0.54834283" z3="7.75715194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05756763" y3="0.69673111" z3="8.024484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82166729" y3="-0.38169946" z3="7.95661345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25429352" y3="0.91412989" z3="9.09305852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.84943019" y3="1.55443627" z3="7.59836344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89617218" y3="2.27653533" z3="6.59080581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23129824" y3="1.88316689" z3="8.47380049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.501,.4659,1.9146;-1.7205,-.2841,1.6881;-2.0505,1.2246,2.5775;-2.7748,.9665,.9676;-3.7133,-.1896,2.5749;-4.2007,-.8663,1.846;-4.4581,.5918,2.8177;-3.3904,-.9709,3.8507;-2.7277,-1.8244,3.606;-4.3128,-1.4218,4.2507;-2.7588,-.1277,4.9525;-3.244,.8705,5.0231;-1.6954,.0808,4.7332;-2.8651,-.7411,6.3536;-2.1094,-.5831,8.7624;-3.0956,-.9057,9.1453;-1.736,.1932,9.4671;-1.179,-1.8067,8.8326;-1.6009,-2.581,8.1636;-1.1997,-2.2207,9.861;.2624,-1.5079,8.4273;.7033,-.7789,9.1385;.2459,-1.0068,7.4433;1.1742,-2.736,8.3379;2.163,-2.4246,7.9459;.7574,-3.4371,7.5912;1.3811,-3.4751,9.66;1.7685,-2.7902,10.4383;.4351,-3.9028,10.0377;2.1048,-4.3004,9.5519;-3.5533,-1.7672,6.5379;-2.2714,.0187,7.39;-1.533,.7693,7.0851;-6.2908,.3677,5.8046;-5.505,.8602,5.2102;-7.2586,.499,5.2864;-6.0498,-.7065,5.8471;-6.3257,.9684,7.2081;-6.4882,2.0589,7.1341;-7.19,.5483,7.7572;-5.0576,.6967,8.0245;-4.8217,-.3817,7.9566;-5.2543,.9141,9.0931;-3.8494,1.5544,7.5984;-3.8962,2.2765,6.5908;-3.2313,1.8832,8.4738;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722687117696</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">0.003330668096 0.000915389463 0.027290177372 0.008512619309</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="132">-0.041750066 -0.001914030 0.000152984 0.000776396 0.001238913 0.001443389 0.002189058 0.002394777 0.002665596 0.002723500 0.004095270 0.006286654 0.006717081 0.007491172 0.009686712 0.011028760 0.011719593 0.013184233 0.016074809 0.016970623 0.019056336 0.019749115 0.021182939 0.022456969 0.024480476 0.026428273 0.027522880 0.030391113 0.033877611 0.034934598 0.036267188 0.036915555 0.042839430 0.046058485 0.046735663 0.048878646 0.050503672 0.051817833 0.052257472 0.052606732 0.052833776 0.058150058 0.058618218 0.061545839 0.062586098 0.068758928 0.069630016 0.070613746 0.072463260 0.076249332 0.076536818 0.079608604 0.080283329 0.081805296 0.083139925 0.089293840 0.090816136 0.098076092 0.099608365 0.109535569 0.111393961 0.112418957 0.114054801 0.118250240 0.123652753 0.128244157 0.129766034 0.135363904 0.141820063 0.144726578 0.145916500 0.150282204 0.154179397 0.157340039 0.165187114 0.171015465 0.174197455 0.181131436 0.182904725 0.192524014 0.204888162 0.210526932 0.217353280 0.227375485 0.232492894 0.244197543 0.258243620 0.265496642 0.281612183 0.307988485 0.318010770 0.330052803 0.364949760 0.422642228 0.437408811 0.472884219 0.527668538 0.600987076 0.601939044 0.630955050 0.652370667 0.692009208 0.703961577 0.759177458 0.766614641 0.771427666 0.776050262 0.785996153 0.787775247 0.794871224 0.803994028 0.814258391 0.826538591 0.836844578 0.847801846 0.849609367 0.856620725 0.866030526 0.893552408 0.896690226 0.901380714 0.912540628 0.915588859 0.917332615 0.937533965 0.977556614 0.981128502 0.992150231 1.022320203 1.045001459 1.383317128 1.531836656</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">151</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.49014214" y3="0.45355335" z3="1.91518658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71060334" y3="-0.29951152" z3="1.69193041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03799522" y3="1.21408498" z3="2.57480648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.761852" y3="0.9509745" z3="0.96546578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70508509" y3="-0.19510646" z3="2.57774125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19377429" y3="-0.87331304" z3="1.85136809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.44738478" y3="0.58995016" z3="2.816125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.386137" y3="-0.9711092" z3="3.85769591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72232976" y3="-1.82559229" z3="3.61843307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30959012" y3="-1.42072045" z3="4.2572947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75790433" y3="-0.12290858" z3="4.95753919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24800025" y3="0.87308624" z3="5.02590539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69549585" y3="0.09001093" z3="4.73680169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86011563" y3="-0.7345867" z3="6.35985346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1024535" y3="-0.5686627" z3="8.76778432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09010995" y3="-0.88706548" z3="9.15317339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73655532" y3="0.20422019" z3="9.46957774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17717025" y3="-1.79587018" z3="8.84076294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5988376" y3="-2.56885939" z3="8.17480941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1970684" y3="-2.20786178" z3="9.86974305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26448493" y3="-1.50155885" z3="8.42700216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71314331" y3="-0.7751693" z3="9.13694667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24320992" y3="-0.99916309" z3="7.44240768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17003847" y3="-2.73236842" z3="8.32545915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15778706" y3="-2.42148337" z3="7.93579316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74450767" y3="-3.42621832" z3="7.57336754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37000369" y3="-3.48358227" z3="9.64200936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7594109" y3="-2.80937679" z3="10.4268074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42248262" y3="-3.91012248" z3="10.01037498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08631819" y3="-4.32122359" z3="9.5248342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54477644" y3="-1.76327789" z3="6.54604403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26625351" y3="0.02864311" z3="7.39392997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53406107" y3="0.78479207" z3="7.08656109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29092683" y3="0.3646339" z3="5.8045746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50733422" y3="0.86284155" z3="5.21428997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26161058" y3="0.49089735" z3="5.28626006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04709755" y3="-0.71225597" z3="5.84723725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32816015" y3="0.96217696" z3="7.20915428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49530045" y3="2.05292805" z3="7.13614239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1954649" y3="0.54225703" z3="7.75972451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0618008" y3="0.69173056" z3="8.0244492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81856801" y3="-0.38456565" z3="7.95286025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26109637" y3="0.90366033" z3="9.09299348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85785677" y3="1.55698334" z3="7.6022895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9062545" y3="2.27951147" z3="6.59606744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24018859" y3="1.88505393" z3="8.47831008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4901,.4536,1.9152;-1.7106,-.2995,1.6919;-2.038,1.2141,2.5748;-2.7619,.951,.9655;-3.7051,-.1951,2.5777;-4.1938,-.8733,1.8514;-4.4474,.59,2.8161;-3.3861,-.9711,3.8577;-2.7223,-1.8256,3.6184;-4.3096,-1.4207,4.2573;-2.7579,-.1229,4.9575;-3.248,.8731,5.0259;-1.6955,.09,4.7368;-2.8601,-.7346,6.3599;-2.1025,-.5687,8.7678;-3.0901,-.8871,9.1532;-1.7366,.2042,9.4696;-1.1772,-1.7959,8.8408;-1.5988,-2.5689,8.1748;-1.1971,-2.2079,9.8697;.2645,-1.5016,8.427;.7131,-.7752,9.1369;.2432,-.9992,7.4424;1.17,-2.7324,8.3255;2.1578,-2.4215,7.9358;.7445,-3.4262,7.5734;1.37,-3.4836,9.642;1.7594,-2.8094,10.4268;.4225,-3.9101,10.0104;2.0863,-4.3212,9.5248;-3.5448,-1.7633,6.546;-2.2663,.0286,7.3939;-1.5341,.7848,7.0866;-6.2909,.3646,5.8046;-5.5073,.8628,5.2143;-7.2616,.4909,5.2863;-6.0471,-.7123,5.8472;-6.3282,.9622,7.2092;-6.4953,2.0529,7.1361;-7.1955,.5423,7.7597;-5.0618,.6917,8.0244;-4.8186,-.3846,7.9529;-5.2611,.9037,9.093;-3.8579,1.557,7.6023;-3.9063,2.2795,6.5961;-3.2402,1.8851,8.4783;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722693065427</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">0.003895835923 0.000982432932 0.025444843873 0.008512573992</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="132">-0.041698493 -0.002202132 0.000151257 0.000775570 0.001250373 0.001444790 0.002197021 0.002394864 0.002667819 0.002756862 0.004181772 0.006284100 0.006763587 0.007523687 0.009682542 0.011059511 0.011718724 0.013269887 0.016153255 0.017115194 0.019056459 0.019754987 0.021231165 0.022461329 0.024480004 0.026434574 0.027597732 0.030403601 0.033878617 0.035292313 0.036267596 0.036918319 0.042959528 0.046105665 0.046776913 0.048879712 0.050504617 0.051818778 0.052340350 0.052605931 0.052849534 0.058154852 0.058669406 0.061541281 0.062659142 0.068958379 0.069674786 0.070635846 0.072594899 0.076374300 0.076536825 0.079610402 0.080304875 0.081805739 0.083168107 0.089307449 0.090824476 0.098111765 0.099646865 0.109606441 0.111567703 0.112418748 0.114759483 0.118253941 0.123675953 0.128243513 0.129771273 0.135364967 0.141886045 0.144753283 0.146085535 0.150297866 0.154378660 0.157347850 0.165359454 0.171061356 0.174256623 0.181163308 0.183256095 0.192822708 0.204888163 0.210532171 0.217370961 0.227420008 0.232536961 0.244207521 0.258338864 0.265502085 0.281611436 0.308026438 0.318004886 0.330123235 0.365160158 0.422654336 0.437503539 0.473025901 0.527668495 0.601051737 0.601986859 0.631108104 0.652415972 0.692023194 0.704444001 0.759218868 0.767161425 0.771523657 0.776092041 0.786458334 0.787778526 0.794877023 0.803994388 0.814339467 0.827372585 0.837417297 0.847965026 0.849698875 0.856621283 0.867109549 0.893829686 0.896711934 0.901382205 0.913027749 0.915635045 0.918246582 0.937603013 0.977790364 0.981382273 0.992180834 1.022527117 1.045025072 1.383349158 1.531840561</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">152</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47737384" y3="0.44066851" z3="1.9152518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70087279" y3="-0.31693558" z3="1.6979059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02287409" y3="1.20331647" z3="2.57113486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74550999" y3="0.93328001" z3="0.96230245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69580858" y3="-0.20004665" z3="2.57960702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18559963" y3="-0.88168015" z3="1.85663976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.43703997" y3="0.58860557" z3="2.81217302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38118763" y3="-0.96965657" z3="3.86456025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71801334" y3="-1.82629439" z3="3.63191708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30639233" y3="-1.41609568" z3="4.26347295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75467558" y3="-0.11698758" z3="4.96226342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24649058" y3="0.87836688" z3="5.02829047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69233188" y3="0.09679231" z3="4.74115628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85610214" y3="-0.72683323" z3="6.36544659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1018683" y3="-0.55782491" z3="8.77327929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08733257" y3="-0.8732738" z3="9.16350099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71925466" y3="0.21961675" z3="9.47269481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17781369" y3="-1.78635886" z3="8.84027583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60922764" y3="-2.55910212" z3="8.17546129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19326896" y3="-2.19817714" z3="9.86969754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26199535" y3="-1.49594201" z3="8.42383271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71545912" y3="-0.77940515" z3="9.13859982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23953508" y3="-0.98367464" z3="7.44608112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16026799" y3="-2.73172144" z3="8.31142982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15055234" y3="-2.42315785" z3="7.92454737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73575497" y3="-3.41482668" z3="7.55374437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3587809" y3="-3.49460351" z3="9.62137844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7533944" y3="-2.82604888" z3="10.41110824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.40842154" y3="-3.91904765" z3="9.99175798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07389248" y3="-4.32481232" z3="9.49938936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53665914" y3="-1.75837111" z3="6.55174442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2667909" y3="0.03793572" z3="7.39898157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53902781" y3="0.79833031" z3="7.09366959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29231296" y3="0.35679836" z3="5.80760593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50632512" y3="0.85268509" z3="5.21492821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25950553" y3="0.48749966" z3="5.2846187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04942579" y3="-0.71830234" z3="5.85019803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3337422" y3="0.95482392" z3="7.21278252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50310353" y3="2.04528984" z3="7.13941343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19499402" y3="0.52770797" z3="7.76015343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06461418" y3="0.69041657" z3="8.02996307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81889482" y3="-0.38447823" z3="7.95758231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26328973" y3="0.90068713" z3="9.0993234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86730776" y3="1.56376909" z3="7.60647061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91636854" y3="2.28446778" z3="6.59936335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25062273" y3="1.89305676" z3="8.48218883">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4774,.4407,1.9153;-1.7009,-.3169,1.6979;-2.0229,1.2033,2.5711;-2.7455,.9333,.9623;-3.6958,-.2,2.5796;-4.1856,-.8817,1.8566;-4.437,.5886,2.8122;-3.3812,-.9697,3.8646;-2.718,-1.8263,3.6319;-4.3064,-1.4161,4.2635;-2.7547,-.117,4.9623;-3.2465,.8784,5.0283;-1.6923,.0968,4.7412;-2.8561,-.7268,6.3654;-2.1019,-.5578,8.7733;-3.0873,-.8733,9.1635;-1.7193,.2196,9.4727;-1.1778,-1.7864,8.8403;-1.6092,-2.5591,8.1755;-1.1933,-2.1982,9.8697;.262,-1.4959,8.4238;.7155,-.7794,9.1386;.2395,-.9837,7.4461;1.1603,-2.7317,8.3114;2.1506,-2.4232,7.9245;.7358,-3.4148,7.5537;1.3588,-3.4946,9.6214;1.7534,-2.826,10.4111;.4084,-3.919,9.9918;2.0739,-4.3248,9.4994;-3.5367,-1.7584,6.5517;-2.2668,.0379,7.399;-1.539,.7983,7.0937;-6.2923,.3568,5.8076;-5.5063,.8527,5.2149;-7.2595,.4875,5.2846;-6.0494,-.7183,5.8502;-6.3337,.9548,7.2128;-6.5031,2.0453,7.1394;-7.195,.5277,7.7602;-5.0646,.6904,8.03;-4.8189,-.3845,7.9576;-5.2633,.9007,9.0993;-3.8673,1.5638,7.6065;-3.9164,2.2845,6.5994;-3.2506,1.8931,8.4822;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722701513977</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">0.004045993400 0.001024247619 0.025608670989 0.008511442340</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="132">-0.041612107 -0.002094654 0.000151651 0.000773826 0.001249052 0.001434662 0.002230556 0.002398575 0.002668588 0.002759964 0.004245233 0.006285715 0.006770101 0.007512674 0.009677641 0.011095728 0.011731003 0.013308362 0.016220624 0.017296043 0.019056717 0.019753998 0.021229612 0.022473907 0.024479168 0.026443197 0.027644947 0.030415539 0.033878925 0.035632944 0.036268704 0.036945627 0.043119059 0.046145593 0.046796606 0.048884137 0.050505027 0.051819613 0.052446357 0.052625956 0.052938320 0.058156501 0.058725133 0.061543487 0.062756584 0.069059242 0.069721605 0.070688554 0.072791881 0.076413049 0.076537022 0.079612407 0.080311196 0.081806306 0.083186671 0.089306605 0.090868546 0.098133830 0.099680855 0.109692698 0.111834190 0.112418736 0.115419276 0.118272703 0.123694055 0.128249988 0.129803009 0.135364675 0.141967343 0.144803142 0.146191343 0.150337506 0.154548583 0.157351702 0.165573197 0.171329661 0.174272190 0.181176885 0.183623695 0.193112728 0.204887409 0.210564196 0.217422101 0.227472111 0.232526400 0.244215951 0.258377906 0.265521086 0.281692894 0.308058355 0.318006748 0.330180828 0.365404879 0.422657470 0.437504155 0.473250873 0.527697719 0.601124362 0.602002114 0.631224635 0.652426302 0.692052543 0.704753214 0.759233323 0.767674150 0.771657240 0.776139751 0.786965527 0.787780479 0.794926854 0.803995678 0.814430387 0.828246144 0.838144104 0.848424824 0.850178053 0.856625144 0.868297994 0.894498166 0.896858292 0.901382690 0.913373637 0.915686634 0.918961103 0.937685646 0.977791661 0.981640489 0.992271439 1.022794030 1.045054330 1.383349725 1.531842165</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">153</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4654063" y3="0.42582357" z3="1.91475473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69313009" y3="-0.33782755" z3="1.70553011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.00826143" y3="1.19106398" z3="2.56553618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.72867378" y3="0.91247099" z3="0.95739523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68853307" y3="-0.20317646" z3="2.58108755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18039192" y3="-0.8864946" z3="1.86169496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.42493431" y3="0.59114733" z3="2.80659315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38052378" y3="-0.96634816" z3="3.8712943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71982285" y3="-1.82657741" z3="3.64545851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30829725" y3="-1.40744" z3="4.2698606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75410399" y3="-0.11071613" z3="4.96634928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24685007" y3="0.88407817" z3="5.03120336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69227707" y3="0.10359749" z3="4.7442063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85348032" y3="-0.718769" z3="6.37035986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09815176" y3="-0.54475435" z3="8.77789367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08455386" y3="-0.85746016" z3="9.172086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72229527" y3="0.22778938" z3="9.47552236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17884271" y3="-1.77647744" z3="8.84429796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61010075" y3="-2.54604236" z3="8.1800928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19386598" y3="-2.18975182" z3="9.87243751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26097435" y3="-1.48919796" z3="8.4220133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72274117" y3="-0.77523335" z3="9.1365896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23594033" y3="-0.97509777" z3="7.44391774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15433689" y3="-2.72661389" z3="8.29957671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14573784" y3="-2.42072841" z3="7.91181941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72035186" y3="-3.40434521" z3="7.53752487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34900983" y3="-3.49963363" z3="9.60392274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74224897" y3="-2.84144009" z3="10.3991507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.39698957" y3="-3.92298725" z3="9.96614931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05830203" y3="-4.34081382" z3="9.47420153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.529115" y3="-1.75334356" z3="6.55758137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26813215" y3="0.05109857" z3="7.40396884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54265668" y3="0.81342658" z3="7.09630801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28707032" y3="0.34993152" z3="5.80860494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50124169" y3="0.85017074" z3="5.22334448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25418976" y3="0.47465734" z3="5.28559261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04030378" y3="-0.7246633" z3="5.85107276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33390781" y3="0.94639952" z3="7.21325163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50816312" y3="2.03559749" z3="7.14146698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19976733" y3="0.51917652" z3="7.7600555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06766561" y3="0.68687915" z3="8.03234544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81287457" y3="-0.38723418" z3="7.95919157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27167348" y3="0.89382588" z3="9.10165631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87042583" y3="1.56335554" z3="7.61436015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92382618" y3="2.28728578" z3="6.60884888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25709177" y3="1.89584851" z3="8.49171847">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4654,.4258,1.9148;-1.6931,-.3378,1.7055;-2.0083,1.1911,2.5655;-2.7287,.9125,.9574;-3.6885,-.2032,2.5811;-4.1804,-.8865,1.8617;-4.4249,.5911,2.8066;-3.3805,-.9663,3.8713;-2.7198,-1.8266,3.6455;-4.3083,-1.4074,4.2699;-2.7541,-.1107,4.9663;-3.2469,.8841,5.0312;-1.6923,.1036,4.7442;-2.8535,-.7188,6.3704;-2.0982,-.5448,8.7779;-3.0846,-.8575,9.1721;-1.7223,.2278,9.4755;-1.1788,-1.7765,8.8443;-1.6101,-2.546,8.1801;-1.1939,-2.1898,9.8724;.261,-1.4892,8.422;.7227,-.7752,9.1366;.2359,-.9751,7.4439;1.1543,-2.7266,8.2996;2.1457,-2.4207,7.9118;.7204,-3.4043,7.5375;1.349,-3.4996,9.6039;1.7422,-2.8414,10.3992;.397,-3.923,9.9661;2.0583,-4.3408,9.4742;-3.5291,-1.7533,6.5576;-2.2681,.0511,7.404;-1.5427,.8134,7.0963;-6.2871,.3499,5.8086;-5.5012,.8502,5.2233;-7.2542,.4747,5.2856;-6.0403,-.7247,5.8511;-6.3339,.9464,7.2133;-6.5082,2.0356,7.1415;-7.1998,.5192,7.7601;-5.0677,.6869,8.0323;-4.8129,-.3872,7.9592;-5.2717,.8938,9.1017;-3.8704,1.5634,7.6144;-3.9238,2.2873,6.6088;-3.2571,1.8958,8.4917;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722711352924</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">0.003674638390 0.000872449132 0.024206857180 0.008514687727</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="132">-0.041465651 -0.001594328 0.000151292 0.000771738 0.001262294 0.001428154 0.002228196 0.002400477 0.002673874 0.002766578 0.004245962 0.006291651 0.006770879 0.007510066 0.009700863 0.011094669 0.011733607 0.013317943 0.016228023 0.017373925 0.019056066 0.019754237 0.021231308 0.022485845 0.024479366 0.026449772 0.027660086 0.030416968 0.033882986 0.035884020 0.036271427 0.036985205 0.043239373 0.046177441 0.046838566 0.048882974 0.050514085 0.051821195 0.052495470 0.052648562 0.053077957 0.058158320 0.058734602 0.061546751 0.062837756 0.069088488 0.069773560 0.070752636 0.072959617 0.076411110 0.076543002 0.079614319 0.080318159 0.081811130 0.083208967 0.089310619 0.090946381 0.098133775 0.099683430 0.109774391 0.112259344 0.112419019 0.115954769 0.118323186 0.123729839 0.128252706 0.129825891 0.135369819 0.142014395 0.144833912 0.146250827 0.150336756 0.154703664 0.157352883 0.165764882 0.171743568 0.174274408 0.181179499 0.183827416 0.193436123 0.204888488 0.210561357 0.217459739 0.227497197 0.232520953 0.244240307 0.258411020 0.265519133 0.281685983 0.308095088 0.318134698 0.330230394 0.365767741 0.422669156 0.437503010 0.473402652 0.527779432 0.601156310 0.602001869 0.631222499 0.652429972 0.692122530 0.705084685 0.759248505 0.768128920 0.771805475 0.776170783 0.787274600 0.787794960 0.794972803 0.803995892 0.814574353 0.829527445 0.839021595 0.848534511 0.850431843 0.856629744 0.869311385 0.894758263 0.897016768 0.901384954 0.913597026 0.915766674 0.919466012 0.937722542 0.977798562 0.981884230 0.992327600 1.022792728 1.045219388 1.383384942 1.531902325</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">154</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4501879" y3="0.41110759" z3="1.91466105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68179111" y3="-0.35935958" z3="1.71165413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.98889939" y3="1.17768095" z3="2.56115106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70801868" y3="0.8929642" z3="0.95330099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67946465" y3="-0.20456749" z3="2.58257253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.17478696" y3="-0.88896477" z3="1.86632122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.41118343" y3="0.59656218" z3="2.80171657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38037194" y3="-0.96219157" z3="3.87794895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72239266" y3="-1.82667895" z3="3.65938241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31189309" y3="-1.39724288" z3="4.27453316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75460793" y3="-0.10403169" z3="4.97145361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24729102" y3="0.89096445" z3="5.03510367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69260849" y3="0.10972891" z3="4.74905022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85351696" y3="-0.71073238" z3="6.37586411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09894233" y3="-0.53424106" z3="8.78345155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08231329" y3="-0.84585682" z3="9.18157509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7104224" y3="0.24122341" z3="9.47936876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18028631" y3="-1.76675105" z3="8.84417307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61888862" y3="-2.53737461" z3="8.1827829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19063686" y3="-2.17825588" z3="9.8740624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25865604" y3="-1.48363565" z3="8.41592737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72397291" y3="-0.77517678" z3="9.13117191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23200319" y3="-0.96529521" z3="7.4407883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14534529" y3="-2.7261013" z3="8.28529597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13680947" y3="-2.4209265" z3="7.90101682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71199486" y3="-3.39557398" z3="7.51988286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.33819886" y3="-3.50834711" z3="9.58453909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7406318" y3="-2.85360545" z3="10.38344495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38588151" y3="-3.93089073" z3="9.94826006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.046475" y3="-4.34328638" z3="9.44999467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52419585" y3="-1.74809292" z3="6.56304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27284183" y3="0.06220126" z3="7.40983927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54878077" y3="0.82564927" z3="7.10208263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28312269" y3="0.34035031" z3="5.81130879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49629952" y3="0.84042069" z3="5.22414994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24822969" y3="0.46322334" z3="5.28160896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03448826" y3="-0.73495597" z3="5.85808646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33668765" y3="0.93954682" z3="7.21539889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5130972" y3="2.02882055" z3="7.1405542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19913633" y3="0.50780073" z3="7.75881785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07082115" y3="0.68477728" z3="8.03962838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81592747" y3="-0.38852746" z3="7.96899874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27703379" y3="0.89157938" z3="9.10814564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87658811" y3="1.56573891" z3="7.62017913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93100842" y3="2.29092446" z3="6.61580898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26717502" y3="1.8998557" z3="8.49979096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4502,.4111,1.9147;-1.6818,-.3594,1.7117;-1.9889,1.1777,2.5612;-2.708,.893,.9533;-3.6795,-.2046,2.5826;-4.1748,-.889,1.8663;-4.4112,.5966,2.8017;-3.3804,-.9622,3.8779;-2.7224,-1.8267,3.6594;-4.3119,-1.3972,4.2745;-2.7546,-.104,4.9715;-3.2473,.891,5.0351;-1.6926,.1097,4.7491;-2.8535,-.7107,6.3759;-2.0989,-.5342,8.7835;-3.0823,-.8459,9.1816;-1.7104,.2412,9.4794;-1.1803,-1.7668,8.8442;-1.6189,-2.5374,8.1828;-1.1906,-2.1783,9.8741;.2587,-1.4836,8.4159;.724,-.7752,9.1312;.232,-.9653,7.4408;1.1453,-2.7261,8.2853;2.1368,-2.4209,7.901;.712,-3.3956,7.5199;1.3382,-3.5083,9.5845;1.7406,-2.8536,10.3834;.3859,-3.9309,9.9483;2.0465,-4.3433,9.45;-3.5242,-1.7481,6.563;-2.2728,.0622,7.4098;-1.5488,.8256,7.1021;-6.2831,.3404,5.8113;-5.4963,.8404,5.2241;-7.2482,.4632,5.2816;-6.0345,-.735,5.8581;-6.3367,.9395,7.2154;-6.5131,2.0288,7.1406;-7.1991,.5078,7.7588;-5.0708,.6848,8.0396;-4.8159,-.3885,7.969;-5.277,.8916,9.1081;-3.8766,1.5657,7.6202;-3.931,2.2909,6.6158;-3.2672,1.8999,8.4998;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722716906511</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">0.003918400698 0.000787502409 0.025435660432 0.008507942499</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="132">-0.041398396 -0.001305409 0.000151850 0.000771663 0.001261496 0.001418799 0.002229082 0.002405064 0.002674589 0.002766304 0.004246494 0.006296287 0.006780566 0.007515079 0.009733777 0.011101744 0.011737912 0.013316367 0.016233064 0.017399413 0.019053406 0.019753863 0.021248441 0.022497009 0.024478836 0.026450982 0.027661884 0.030416600 0.033889610 0.035996234 0.036272551 0.037045171 0.043318911 0.046179014 0.046850306 0.048882738 0.050515369 0.051822466 0.052506939 0.052649650 0.053115723 0.058161143 0.058732156 0.061560125 0.062840050 0.069093879 0.069801081 0.070813666 0.073077301 0.076415170 0.076554775 0.079618014 0.080319780 0.081818635 0.083234724 0.089325060 0.091025715 0.098141566 0.099691669 0.109797460 0.112418686 0.112753502 0.116367445 0.118498703 0.123837999 0.128261306 0.129867950 0.135383415 0.142036051 0.144882036 0.146259511 0.150332260 0.154752344 0.157354037 0.165867530 0.172150657 0.174277224 0.181180396 0.183936305 0.193644431 0.204885251 0.210564587 0.217494787 0.227501654 0.232527265 0.244283119 0.258417411 0.265550011 0.281690665 0.308101532 0.318208735 0.330246315 0.365980728 0.422700322 0.437546292 0.473446069 0.527864438 0.601302424 0.602011245 0.631256930 0.652429806 0.692203218 0.705140425 0.759251568 0.768379752 0.771959666 0.776186683 0.787345351 0.787821663 0.794985862 0.803997009 0.814616398 0.830484693 0.840274327 0.848601413 0.850838885 0.856651546 0.869963192 0.894864756 0.897370521 0.901386346 0.913706512 0.915902070 0.919545497 0.937787593 0.977835858 0.982052561 0.992330688 1.022793912 1.045304122 1.383477336 1.531918407</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">155</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43437358" y3="0.39523643" z3="1.91486263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.67458245" y3="-0.38479524" z3="1.72007077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.96716669" y3="1.16148139" z3="2.55736255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68434964" y3="0.87268628" z3="0.94944743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67144737" y3="-0.20384603" z3="2.58351079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.17130975" y3="-0.88840277" z3="1.87050343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.39612464" y3="0.60551247" z3="2.79534349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38253421" y3="-0.95650636" z3="3.88429489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73102626" y3="-1.82737182" z3="3.67318118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31892869" y3="-1.38214553" z3="4.27942568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75361929" y3="-0.098033" z3="4.97572712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2437553" y3="0.89831332" z3="5.03934155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69109995" y3="0.11254947" z3="4.75212985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85212871" y3="-0.70336472" z3="6.38043363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09666245" y3="-0.52359531" z3="8.78759186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08077593" y3="-0.83249957" z3="9.19165284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70972388" y3="0.24874076" z3="9.48180239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18136932" y3="-1.75924229" z3="8.84426478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.622407" y3="-2.5260909" z3="8.18223653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18977095" y3="-2.17360248" z3="9.87202028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25645471" y3="-1.4787112" z3="8.41228639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72947057" y3="-0.77420639" z3="9.12876764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22700184" y3="-0.95636321" z3="7.43917921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13961441" y3="-2.7217099" z3="8.27295374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13237654" y3="-2.41956626" z3="7.88491565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.69910143" y3="-3.38706616" z3="7.50513356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3321265" y3="-3.51031839" z3="9.56809992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7273208" y3="-2.86378911" z3="10.36926535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.37614527" y3="-3.93028129" z3="9.92849466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03542873" y3="-4.35432693" z3="9.42869459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51751541" y3="-1.74375951" z3="6.56795578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27697444" y3="0.07429055" z3="7.41515739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55418398" y3="0.83858251" z3="7.10652913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28021744" y3="0.33025539" z3="5.81424897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49327035" y3="0.83295017" z3="5.23147776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.2434113" y3="0.44937106" z3="5.28364404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02956103" y3="-0.74257803" z3="5.86104437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.338154" y3="0.93046963" z3="7.21698563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51845741" y3="2.01826877" z3="7.14251768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20154871" y3="0.49582729" z3="7.75944138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07343417" y3="0.6826122" z3="8.04342841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81335263" y3="-0.39050703" z3="7.97431783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28250456" y3="0.88983399" z3="9.11219011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87961672" y3="1.56657451" z3="7.62642204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93855828" y3="2.29367537" z3="6.62206162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27509313" y3="1.90590409" z3="8.50747171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4344,.3952,1.9149;-1.6746,-.3848,1.7201;-1.9672,1.1615,2.5574;-2.6843,.8727,.9494;-3.6714,-.2038,2.5835;-4.1713,-.8884,1.8705;-4.3961,.6055,2.7953;-3.3825,-.9565,3.8843;-2.731,-1.8274,3.6732;-4.3189,-1.3821,4.2794;-2.7536,-.098,4.9757;-3.2438,.8983,5.0393;-1.6911,.1125,4.7521;-2.8521,-.7034,6.3804;-2.0967,-.5236,8.7876;-3.0808,-.8325,9.1917;-1.7097,.2487,9.4818;-1.1814,-1.7592,8.8443;-1.6224,-2.5261,8.1822;-1.1898,-2.1736,9.872;.2565,-1.4787,8.4123;.7295,-.7742,9.1288;.227,-.9564,7.4392;1.1396,-2.7217,8.273;2.1324,-2.4196,7.8849;.6991,-3.3871,7.5051;1.3321,-3.5103,9.5681;1.7273,-2.8638,10.3693;.3761,-3.9303,9.9285;2.0354,-4.3543,9.4287;-3.5175,-1.7438,6.568;-2.277,.0743,7.4152;-1.5542,.8386,7.1065;-6.2802,.3303,5.8142;-5.4933,.833,5.2315;-7.2434,.4494,5.2836;-6.0296,-.7426,5.861;-6.3382,.9305,7.217;-6.5185,2.0183,7.1425;-7.2015,.4958,7.7594;-5.0734,.6826,8.0434;-4.8134,-.3905,7.9743;-5.2825,.8898,9.1122;-3.8796,1.5666,7.6264;-3.9386,2.2937,6.6221;-3.2751,1.9059,8.5075;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722710933305</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">0.005303210110 0.000836019651 0.027571082420 0.008509231008</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="132">-0.041389833 -0.001622512 0.000150587 0.000796021 0.001260577 0.001414432 0.002232809 0.002411770 0.002678449 0.002762008 0.004245778 0.006320216 0.006838014 0.007515479 0.009818547 0.011141214 0.011740092 0.013339129 0.016235589 0.017395260 0.019052388 0.019752883 0.021280622 0.022506664 0.024479885 0.026453978 0.027661751 0.030422150 0.033897325 0.036089797 0.036273767 0.037093303 0.043375192 0.046177821 0.046847751 0.048882996 0.050518033 0.051823038 0.052515448 0.052649045 0.053115026 0.058163837 0.058734747 0.061593893 0.062848968 0.069096758 0.069825088 0.070867182 0.073103854 0.076421401 0.076559627 0.079618182 0.080319636 0.081827150 0.083343289 0.089381166 0.091109458 0.098171689 0.099744677 0.109794388 0.112418740 0.113275970 0.116706166 0.118949873 0.124263858 0.128274902 0.129909161 0.135399800 0.142037888 0.144914189 0.146263628 0.150327573 0.154776993 0.157354876 0.165909608 0.172301161 0.174282113 0.181192975 0.183925481 0.193799959 0.204886531 0.210573969 0.217498304 0.227505501 0.232550087 0.244328143 0.258426571 0.265544080 0.281727861 0.308109215 0.318268093 0.330248108 0.366073541 0.422744950 0.437586507 0.473453855 0.527938101 0.601389828 0.602055022 0.631357920 0.652430593 0.692288743 0.705144379 0.759251853 0.768546993 0.772168643 0.776198784 0.787343695 0.787821331 0.794986032 0.803997395 0.814630354 0.831324660 0.842208690 0.848600244 0.851178660 0.856667687 0.870256317 0.894868011 0.897755203 0.901395246 0.913815836 0.916014746 0.919568919 0.937909216 0.977920038 0.982135772 0.992336727 1.022861624 1.045384675 1.383573291 1.531948305</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">156</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41674019" y3="0.37871988" z3="1.91560164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66352418" y3="-0.41031197" z3="1.72777341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94320351" y3="1.14465941" z3="2.55399667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65945436" y3="0.85259129" z3="0.94628715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66197802" y3="-0.20330743" z3="2.58467102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16718799" y3="-0.8862082" z3="1.87414442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37823926" y3="0.61515248" z3="2.79001233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38470077" y3="-0.95191185" z3="3.89028964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73822489" y3="-1.82857236" z3="3.68649344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3260607" y3="-1.36913944" z3="4.28280105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75474944" y3="-0.09284609" z3="4.98038151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24344289" y3="0.90419889" z3="5.04312047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6920179" y3="0.11557925" z3="4.75655276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85342566" y3="-0.69675261" z3="6.3854438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09837908" y3="-0.51426593" z3="8.79276627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07884862" y3="-0.82396679" z3="9.19857711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70483028" y3="0.25922328" z3="9.48552683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18344424" y3="-1.74975077" z3="8.84631311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62913931" y3="-2.51822773" z3="8.18790685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18814937" y3="-2.1618707" z3="9.87599693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25388321" y3="-1.47263914" z3="8.40745054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.73040859" y3="-0.77211172" z3="9.12333219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22275072" y3="-0.94810062" z3="7.43556704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13106974" y3="-2.72020578" z3="8.26008847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1228721" y3="-2.41853266" z3="7.87434945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.6877791" y3="-3.37875988" z3="7.48960869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.32492412" y3="-3.518134" z3="9.54966717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73898681" y3="-2.87501254" z3="10.3560753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.37409836" y3="-3.94093258" z3="9.91107528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02878727" y3="-4.35453085" z3="9.40112351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51383608" y3="-1.7398061" z3="6.57277997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28335502" y3="0.08482902" z3="7.42093594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56045524" y3="0.84902315" z3="7.11072072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27798419" y3="0.32441947" z3="5.81585302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49146142" y3="0.82924265" z3="5.23380421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24153692" y3="0.4377495" z3="5.28162168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02242483" y3="-0.75053503" z3="5.86602522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34186942" y3="0.9259312" z3="7.2188279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52499746" y3="2.0131877" z3="7.14280493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20608247" y3="0.49102015" z3="7.76064729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07863519" y3="0.68035958" z3="8.04870544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81574917" y3="-0.39277858" z3="7.98145942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29119992" y3="0.88680797" z3="9.11618868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88455689" y3="1.56516673" z3="7.63152854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94543469" y3="2.29365668" z3="6.62817561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28420924" y3="1.90814928" z3="8.51481562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4167,.3787,1.9156;-1.6635,-.4103,1.7278;-1.9432,1.1447,2.554;-2.6595,.8526,.9463;-3.662,-.2033,2.5847;-4.1672,-.8862,1.8741;-4.3782,.6152,2.79;-3.3847,-.9519,3.8903;-2.7382,-1.8286,3.6865;-4.3261,-1.3691,4.2828;-2.7547,-.0928,4.9804;-3.2434,.9042,5.0431;-1.692,.1156,4.7566;-2.8534,-.6968,6.3854;-2.0984,-.5143,8.7928;-3.0788,-.824,9.1986;-1.7048,.2592,9.4855;-1.1834,-1.7498,8.8463;-1.6291,-2.5182,8.1879;-1.1881,-2.1619,9.876;.2539,-1.4726,8.4075;.7304,-.7721,9.1233;.2228,-.9481,7.4356;1.1311,-2.7202,8.2601;2.1229,-2.4185,7.8743;.6878,-3.3788,7.4896;1.3249,-3.5181,9.5497;1.739,-2.875,10.3561;.3741,-3.9409,9.9111;2.0288,-4.3545,9.4011;-3.5138,-1.7398,6.5728;-2.2834,.0848,7.4209;-1.5605,.849,7.1107;-6.278,.3244,5.8159;-5.4915,.8292,5.2338;-7.2415,.4377,5.2816;-6.0224,-.7505,5.866;-6.3419,.9259,7.2188;-6.525,2.0132,7.1428;-7.2061,.491,7.7606;-5.0786,.6804,8.0487;-4.8157,-.3928,7.9815;-5.2912,.8868,9.1162;-3.8846,1.5652,7.6315;-3.9454,2.2937,6.6282;-3.2842,1.9081,8.5148;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722690185745</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">0.007199208542 0.001091410431 0.028198365136 0.008511643982</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="132">-0.041485613 -0.002649890 0.000152278 0.000816356 0.001259891 0.001431708 0.002238660 0.002440020 0.002680213 0.002761964 0.004249994 0.006316339 0.006861940 0.007535202 0.009865392 0.011254949 0.011738953 0.013369016 0.016237092 0.017460324 0.019054575 0.019755821 0.021338684 0.022542410 0.024505473 0.026454734 0.027662758 0.030428159 0.033903544 0.036125468 0.036273853 0.037146691 0.043425178 0.046185277 0.046855061 0.048884663 0.050516475 0.051823136 0.052519559 0.052669712 0.053157583 0.058173575 0.058743948 0.061654193 0.062987447 0.069104957 0.069842189 0.070926892 0.073103198 0.076418587 0.076560695 0.079625773 0.080323243 0.081834567 0.083503891 0.089469490 0.091243996 0.098261226 0.099940935 0.109794568 0.112418805 0.113859185 0.116907929 0.119691441 0.125580364 0.128288247 0.129956503 0.135448736 0.142045543 0.144915265 0.146349676 0.150326969 0.154782572 0.157358035 0.165942420 0.172369320 0.174283335 0.181271136 0.183940728 0.193906442 0.204888723 0.210663048 0.217515560 0.227536784 0.232579404 0.244450466 0.258427462 0.265546018 0.281916464 0.308111865 0.318363672 0.330256218 0.366119723 0.422755469 0.437588987 0.473454330 0.527994419 0.601390244 0.602104417 0.631548994 0.652431251 0.692377943 0.705156978 0.759251511 0.768691238 0.772517236 0.776214269 0.787503498 0.787835918 0.795043057 0.803997606 0.814630051 0.831954813 0.845601020 0.848731093 0.851503990 0.856728442 0.870393958 0.895125010 0.898110767 0.901402575 0.913867907 0.916219585 0.919899234 0.938260178 0.977928031 0.982168032 0.992352525 1.022978507 1.045398787 1.383633936 1.531955841</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">157</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.39714093" y3="0.36218906" z3="1.91734348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65385588" y3="-0.43709776" z3="1.73500929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.91566804" y3="1.12497144" z3="2.55344194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.631256" y3="0.83428318" z3="0.94534042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6510851" y3="-0.2013838" z3="2.58561649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16242676" y3="-0.88176347" z3="1.87685462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.35856768" y3="0.62629498" z3="2.78536116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38641023" y3="-0.94722887" z3="3.89528459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74587128" y3="-1.82949907" z3="3.69857965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33298131" y3="-1.35575691" z3="4.28335135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75608146" y3="-0.08866345" z3="4.98530592">
                           <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="a13" x3="-1.69305016" y3="0.11864564" z3="4.76159152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85425976" y3="-0.69230357" z3="6.39020462">
                           <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="H" id="a17" x3="-1.70076104" y3="0.26747787" z3="9.48738447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18349514" y3="-1.74424266" z3="8.84930478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12701192" y3="-2.71654157" z3="8.24650736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11804024" y3="-2.41575887" z3="7.85423144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.67870936" y3="-3.3715199" z3="7.47563567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.32568599" y3="-3.51869665" z3="9.53239154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.02428325" y3="-4.36454561" z3="9.3800978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51191694" y3="-1.73684222" z3="6.57763183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28611156" y3="0.09130778" z3="7.42546632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56580373" y3="0.8572825" z3="7.1149206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28191097" y3="0.31783182" z3="5.82013032">
                           <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="a36" x3="-7.24329424" y3="0.43189112" z3="5.28528623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.026623" y3="-0.75399233" z3="5.86780683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34657908" y3="0.91803135" z3="7.22204863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53382161" y3="2.00504369" z3="7.14652503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20551011" y3="0.4753903" z3="7.7613204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08085602" y3="0.67899582" z3="8.05189796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81775434" y3="-0.39316145" z3="7.98474061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29288072" y3="0.88617299" z3="9.12001989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89053942" y3="1.56879603" z3="7.6347203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95338016" y3="2.29722095" z3="6.63097199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2929917" y3="1.91375002" z3="8.51858628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3971,.3622,1.9173;-1.6539,-.4371,1.735;-1.9157,1.125,2.5534;-2.6313,.8343,.9453;-3.6511,-.2014,2.5856;-4.1624,-.8818,1.8769;-4.3586,.6263,2.7854;-3.3864,-.9472,3.8953;-2.7459,-1.8295,3.6986;-4.333,-1.3558,4.2834;-2.7561,-.0887,4.9853;-3.244,.9087,5.0478;-1.6931,.1186,4.7616;-2.8543,-.6923,6.3902;-2.0965,-.5064,8.7976;-3.0781,-.8126,9.2106;-1.7008,.2675,9.4874;-1.1835,-1.7442,8.8493;-1.6324,-2.5124,8.1935;-1.1844,-2.1549,9.8792;.2521,-1.4695,8.404;.7362,-.7721,9.1199;.216,-.9413,7.4342;1.127,-2.7165,8.2465;2.118,-2.4158,7.8542;.6787,-3.3715,7.4756;1.3257,-3.5187,9.5324;1.7237,-2.8823,10.3363;.3682,-3.9376,9.8963;2.0243,-4.3645,9.3801;-3.5119,-1.7368,6.5776;-2.2861,.0913,7.4255;-1.5658,.8573,7.1149;-6.2819,.3178,5.8201;-5.4958,.8242,5.2377;-7.2433,.4319,5.2853;-6.0266,-.754,5.8678;-6.3466,.918,7.222;-6.5338,2.005,7.1465;-7.2055,.4754,7.7613;-5.0809,.679,8.0519;-4.8178,-.3932,7.9847;-5.2929,.8862,9.12;-3.8905,1.5688,7.6347;-3.9534,2.2972,6.631;-3.293,1.9138,8.5186;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722667631820</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">0.007132939977 0.001295058139 0.029590157465 0.008511247317</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="132">-0.041459333 -0.003533444 0.000154294 0.000813823 0.001263840 0.001432561 0.002240061 0.002436142 0.002677187 0.002763060 0.004266405 0.006310613 0.006869440 0.007529235 0.009903522 0.011277873 0.011740428 0.013419222 0.016242894 0.017599277 0.019094131 0.019762003 0.021396127 0.022572121 0.024569810 0.026455833 0.027665264 0.030453089 0.033907661 0.036139351 0.036275431 0.037162785 0.043460985 0.046211316 0.046901348 0.048912682 0.050516982 0.051823487 0.052519429 0.052687039 0.053243031 0.058174115 0.058746687 0.061687368 0.063235150 0.069120472 0.069850125 0.070976133 0.073114400 0.076418659 0.076561611 0.079653740 0.080340862 0.081838032 0.083753995 0.089571117 0.091395237 0.098360575 0.100233457 0.109810993 0.112419286 0.114210026 0.116962587 0.120243759 0.128095270 0.128838515 0.130314462 0.135515165 0.142073247 0.144918733 0.146643598 0.150324028 0.154802090 0.157359458 0.165956239 0.172360941 0.174285145 0.181413004 0.184034308 0.193958236 0.204993888 0.210724389 0.217517129 0.227579537 0.232654191 0.244496412 0.258430779 0.265571082 0.282028151 0.308113145 0.318388503 0.330266471 0.366117484 0.422781052 0.437604702 0.473453932 0.528028386 0.601403368 0.602163399 0.631635158 0.652433730 0.692419970 0.705378704 0.759259264 0.768769220 0.773021540 0.776237215 0.787734269 0.788235344 0.795194303 0.804000662 0.814662439 0.832283602 0.847983430 0.849588194 0.853748016 0.857107492 0.870431589 0.895392448 0.898862825 0.901461473 0.913952703 0.916317753 0.921305516 0.939138647 0.978075287 0.982198973 0.992356271 1.023007962 1.045406141 1.383648945 1.531962434</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">158</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.37636781" y3="0.34522983" z3="1.91913769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64262" y3="-0.46380586" z3="1.74215344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.88731649" y3="1.10417757" z3="2.55382462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60166584" y3="0.81671806" z3="0.94481155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.63906082" y3="-0.20094767" z3="2.58540594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.15507403" y3="-0.87911479" z3="1.87805231">
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                        <atom elementType="H" id="a7" x3="-4.33783363" y3="0.63549002" z3="2.77804679">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7521654" y3="-1.83096677" z3="3.71048373">
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                        <atom elementType="H" id="a10" x3="-4.33933843" y3="-1.34320716" z3="4.28398111">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <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="a24" x3="1.11960179" y3="-2.71377751" z3="8.23435589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11089369" y3="-2.41517572" z3="7.84247394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.66582704" y3="-3.36412515" z3="7.46221633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31517192" y3="-3.52413562" z3="9.51546841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73786761" y3="-2.88905372" z3="10.32546163">
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                        </atom>
                        <atom elementType="H" id="a29" x3="0.36498696" y3="-3.94605087" z3="9.8766135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01433053" y3="-4.36290887" z3="9.35722349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50967028" y3="-1.73367218" z3="6.58220255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28964163" y3="0.09881663" z3="7.42993912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.57013523" y3="0.86538352" z3="7.11796955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.5036119" y3="0.82521123" z3="5.24244853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25093489" y3="0.42357023" z3="5.2900722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02745541" y3="-0.75902267" z3="5.87078331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35188108" y3="0.91434799" z3="7.22749136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54279432" y3="1.99972228" z3="7.1545193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21310738" y3="0.47228582" z3="7.77089115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0862685" y3="0.67616042" z3="8.0550223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81750319" y3="-0.39605755" z3="7.98640024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29762912" y3="0.88170584" z3="9.12301028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89659029" y3="1.56798445" z3="7.63772534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96291607" y3="2.29578642" z3="6.63327813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30078314" y3="1.91810156" z3="8.52132397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3764,.3452,1.9191;-1.6426,-.4638,1.7422;-1.8873,1.1042,2.5538;-2.6017,.8167,.9448;-3.6391,-.2009,2.5854;-4.1551,-.8791,1.8781;-4.3378,.6355,2.778;-3.3873,-.9432,3.8998;-2.7522,-1.831,3.7105;-4.3393,-1.3432,4.284;-2.7565,-.0846,4.9895;-3.2444,.9129,5.0517;-1.6933,.1219,4.7655;-2.8546,-.6875,6.3946;-2.0965,-.499,8.8015;-3.075,-.8059,9.2152;-1.6991,.2744,9.49;-1.1831,-1.7362,8.8507;-1.6355,-2.5049,8.1976;-1.1793,-2.1464,9.8807;.2506,-1.4629,8.3991;.7388,-.7698,9.1148;.2117,-.9318,7.4312;1.1196,-2.7138,8.2344;2.1109,-2.4152,7.8425;.6658,-3.3641,7.4622;1.3152,-3.5241,9.5155;1.7379,-2.8891,10.3255;.365,-3.9461,9.8766;2.0143,-4.3629,9.3572;-3.5097,-1.7337,6.5822;-2.2896,.0988,7.4299;-1.5701,.8654,7.118;-6.2868,.3149,5.8231;-5.5036,.8252,5.2424;-7.2509,.4236,5.2901;-6.0275,-.759,5.8708;-6.3519,.9143,7.2275;-6.5428,1.9997,7.1545;-7.2131,.4723,7.7709;-5.0863,.6762,8.055;-4.8175,-.3961,7.9864;-5.2976,.8817,9.123;-3.8966,1.568,7.6377;-3.9629,2.2958,6.6333;-3.3008,1.9181,8.5213;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722660206387</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">0.007724223043 0.001354040372 0.029825696545 0.008510989000</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="132">-0.041555782 -0.003168511 0.000158579 0.000813888 0.001264402 0.001428096 0.002237426 0.002436368 0.002677166 0.002764928 0.004265064 0.006311509 0.006881948 0.007528453 0.009899201 0.011279995 0.011740453 0.013429195 0.016240665 0.017693476 0.019116815 0.019760675 0.021404773 0.022591266 0.024608177 0.026473119 0.027667587 0.030456737 0.033908327 0.036137198 0.036276876 0.037163804 0.043481574 0.046214204 0.046918712 0.048939099 0.050517213 0.051823623 0.052520467 0.052696453 0.053289968 0.058175684 0.058744577 0.061687048 0.063420386 0.069130896 0.069852436 0.071006738 0.073158485 0.076416761 0.076565438 0.079692379 0.080340617 0.081839582 0.083825107 0.089645160 0.091503415 0.098428935 0.100475191 0.109812343 0.112419454 0.114489493 0.116961663 0.120391780 0.128232679 0.129710707 0.133165044 0.135776798 0.142114989 0.145004967 0.147122004 0.150321366 0.154867932 0.157360841 0.165958227 0.172379064 0.174292622 0.181640955 0.184110347 0.193977688 0.205073315 0.210856098 0.217523903 0.227671896 0.232687823 0.244601159 0.258445106 0.265675692 0.282229483 0.308128745 0.318458988 0.330297222 0.366124096 0.422778417 0.437626811 0.473456933 0.528036002 0.601463406 0.602189990 0.631711961 0.652435689 0.692437266 0.705488162 0.759262083 0.768825741 0.773443071 0.776251816 0.787765361 0.789049856 0.795554485 0.804002424 0.814733525 0.832435708 0.848224176 0.850573668 0.855859336 0.859719349 0.870433535 0.896187762 0.899751786 0.901578621 0.913963912 0.916389560 0.923349534 0.940885641 0.978093776 0.982202207 0.992369726 1.023046247 1.045422432 1.383650736 1.531963142</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">159</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.35488567" y3="0.32783915" z3="1.92007018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63062039" y3="-0.49105003" z3="1.74796833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.85768717" y3="1.08319359" z3="2.55310669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.57184014" y3="0.79871605" z3="0.94325134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.62646934" y3="-0.20013482" z3="2.58456655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.14783049" y3="-0.87522909" z3="1.87824433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.31604766" y3="0.64551755" z3="2.77071413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38862773" y3="-0.93936681" z3="3.90344499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75901646" y3="-1.83263171" z3="3.7216546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34623379" y3="-1.3302679" z3="4.28307066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75800319" y3="-0.08090771" z3="4.99313957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24597086" y3="0.91649111" z3="5.05409373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69470855" y3="0.12493828" z3="4.76929089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85589932" y3="-0.68370606" z3="6.3983666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09573525" y3="-0.49304003" z3="8.80514187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07466913" y3="-0.79790094" z3="9.22295279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69439081" y3="0.28277177" z3="9.49089663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18303405" y3="-1.73122982" z3="8.85522136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63809315" y3="-2.50167075" z3="8.2062954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17559275" y3="-2.13787627" z3="9.88684244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24953135" y3="-1.46020318" z3="8.39694973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.74374299" y3="-0.76897164" z3="9.11136086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20673473" y3="-0.92647106" z3="7.43047543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11611078" y3="-2.71119862" z3="8.22270051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10504994" y3="-2.41186727" z3="7.82706441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65776998" y3="-3.35598722" z3="7.44909353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.32191958" y3="-3.5258388" z3="9.49996137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73107211" y3="-2.89892256" z3="10.30772864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.36579504" y3="-3.94457844" z3="9.86678924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01659053" y3="-4.37175426" z3="9.33316312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5112187" y3="-1.72988785" z3="6.58584012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28959758" y3="0.101628" z3="7.43248568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.57383766" y3="0.87147769" z3="7.12044034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29623795" y3="0.31469601" z3="5.82883626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51293332" y3="0.82550583" z3="5.24606066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26007182" y3="0.42569613" z3="5.29636565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03509375" y3="-0.75724413" z3="5.87123751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.36069063" y3="0.90883318" z3="7.2334763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.55636399" y3="1.99503065" z3="7.16236347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21531984" y3="0.45953593" z3="7.77458022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09045837" y3="0.67448461" z3="8.05861812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8205608" y3="-0.39617796" z3="7.98731856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30150832" y3="0.87813482" z3="9.12728394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90643471" y3="1.57171926" z3="7.64037851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97315228" y3="2.29781184" z3="6.6358636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3094502" y3="1.92054971" z3="8.52311939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3549,.3278,1.9201;-1.6306,-.4911,1.748;-1.8577,1.0832,2.5531;-2.5718,.7987,.9433;-3.6265,-.2001,2.5846;-4.1478,-.8752,1.8782;-4.316,.6455,2.7707;-3.3886,-.9394,3.9034;-2.759,-1.8326,3.7217;-4.3462,-1.3303,4.2831;-2.758,-.0809,4.9931;-3.246,.9165,5.0541;-1.6947,.1249,4.7693;-2.8559,-.6837,6.3984;-2.0957,-.493,8.8051;-3.0747,-.7979,9.223;-1.6944,.2828,9.4909;-1.183,-1.7312,8.8552;-1.6381,-2.5017,8.2063;-1.1756,-2.1379,9.8868;.2495,-1.4602,8.3969;.7437,-.769,9.1114;.2067,-.9265,7.4305;1.1161,-2.7112,8.2227;2.105,-2.4119,7.8271;.6578,-3.356,7.4491;1.3219,-3.5258,9.5;1.7311,-2.8989,10.3077;.3658,-3.9446,9.8668;2.0166,-4.3718,9.3332;-3.5112,-1.7299,6.5858;-2.2896,.1016,7.4325;-1.5738,.8715,7.1204;-6.2962,.3147,5.8288;-5.5129,.8255,5.2461;-7.2601,.4257,5.2964;-6.0351,-.7572,5.8712;-6.3607,.9088,7.2335;-6.5564,1.995,7.1624;-7.2153,.4595,7.7746;-5.0905,.6745,8.0586;-4.8206,-.3962,7.9873;-5.3015,.8781,9.1273;-3.9064,1.5717,7.6404;-3.9732,2.2978,6.6359;-3.3095,1.9205,8.5231;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722665277974</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">0.005944812505 0.001072906536 0.034435966933 0.008510038564</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="132">-0.041539358 -0.002068066 0.000159134 0.000825288 0.001267532 0.001427273 0.002235114 0.002437290 0.002677579 0.002768280 0.004265912 0.006308359 0.006887450 0.007527714 0.009903033 0.011284213 0.011742939 0.013428820 0.016240360 0.017741509 0.019144241 0.019761692 0.021414024 0.022597582 0.024625481 0.026492286 0.027667426 0.030456666 0.033908545 0.036149063 0.036277646 0.037164221 0.043490533 0.046212516 0.046923019 0.048969193 0.050523847 0.051823828 0.052522831 0.052697357 0.053305867 0.058177970 0.058745062 0.061686275 0.063506209 0.069136030 0.069853542 0.071016283 0.073174836 0.076420558 0.076566836 0.079705199 0.080348318 0.081841294 0.083825454 0.089662805 0.091532237 0.098468943 0.100632788 0.109814198 0.112419489 0.114614547 0.116978502 0.120398393 0.128234891 0.129769472 0.134995947 0.136960710 0.142127262 0.145098044 0.147702195 0.150347685 0.155009832 0.157383614 0.165964969 0.172435275 0.174298769 0.181835106 0.184128825 0.193973181 0.205187991 0.210899079 0.217531680 0.227716733 0.232691232 0.244605761 0.258445206 0.265700076 0.282275459 0.308127354 0.318458546 0.330297032 0.366154319 0.422778164 0.437628992 0.473458553 0.528035709 0.601460682 0.602203886 0.631710569 0.652436124 0.692437796 0.705793419 0.759268751 0.768868865 0.773625184 0.776253654 0.787772571 0.789561776 0.796133811 0.804010011 0.814866595 0.832484356 0.848280067 0.850595585 0.856109504 0.862918490 0.870441276 0.896277511 0.900393259 0.902023901 0.913966358 0.916389960 0.925360631 0.943041791 0.978184452 0.982205067 0.992370265 1.023088130 1.045567871 1.383656969 1.531993478</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">160</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.33159762" y3="0.31032167" z3="1.9217105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.61672603" y3="-0.51780584" z3="1.75675938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.82846951" y3="1.06197569" z3="2.55390497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.53740418" y3="0.77951768" z3="0.94198777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.61252532" y3="-0.19976798" z3="2.5817162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.13737634" y3="-0.87235401" z3="1.87570695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.29369907" y3="0.65430458" z3="2.75986104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39067916" y3="-0.93530283" z3="3.90550264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7674704" y3="-1.83461725" z3="3.73267374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35451428" y3="-1.31648542" z3="4.27893839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76103393" y3="-0.07713269" z3="4.99583069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25085119" y3="0.91922831" z3="5.05706539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69814258" y3="0.13023883" z3="4.77156254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85685655" y3="-0.68101388" z3="6.40079166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09453871" y3="-0.48911548" z3="8.80724285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07299291" y3="-0.79353365" z3="9.22624342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69578714" y3="0.28558398" z3="9.49213975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18160666" y3="-1.72723265" z3="8.85635055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63893338" y3="-2.49757515" z3="8.20899784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17107253" y3="-2.13337304" z3="9.8877651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24863008" y3="-1.45601914" z3="8.39291644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.74634615" y3="-0.76837621" z3="9.10756017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20129734" y3="-0.9199084" z3="7.42812572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11213664" y3="-2.70763793" z3="8.21252219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10173215" y3="-2.41045276" z3="7.81247678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65057438" y3="-3.35109287" z3="7.44037797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31573059" y3="-3.52733762" z3="9.48605015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7421088" y3="-2.9001594" z3="10.29632668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.36551966" y3="-3.94830692" z3="9.85224162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01056335" y3="-4.36829243" z3="9.31679611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51149121" y3="-1.7281621" z3="6.587937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28957612" y3="0.10392819" z3="7.43427154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.57813498" y3="0.87753518" z3="7.12243735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.30594256" y3="0.31567006" z3="5.83415658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.52752273" y3="0.83195301" z3="5.25191894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27249057" y3="0.42578443" z3="5.30643371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04432346" y3="-0.75645922" z3="5.87318117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.36668381" y3="0.90609858" z3="7.24235305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.56545566" y3="1.99114443" z3="7.17621805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22101604" y3="0.4546938" z3="7.78672476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09485918" y3="0.67112554" z3="8.06162627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82161684" y3="-0.3983559" z3="7.98601039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30130356" y3="0.87213341" z3="9.13137416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91527491" y3="1.57358926" z3="7.64311051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98448037" y3="2.29824246" z3="6.63793603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31615845" y3="1.92325794" z3="8.52405355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3316,.3103,1.9217;-1.6167,-.5178,1.7568;-1.8285,1.062,2.5539;-2.5374,.7795,.942;-3.6125,-.1998,2.5817;-4.1374,-.8724,1.8757;-4.2937,.6543,2.7599;-3.3907,-.9353,3.9055;-2.7675,-1.8346,3.7327;-4.3545,-1.3165,4.2789;-2.761,-.0771,4.9958;-3.2509,.9192,5.0571;-1.6981,.1302,4.7716;-2.8569,-.681,6.4008;-2.0945,-.4891,8.8072;-3.073,-.7935,9.2262;-1.6958,.2856,9.4921;-1.1816,-1.7272,8.8564;-1.6389,-2.4976,8.209;-1.1711,-2.1334,9.8878;.2486,-1.456,8.3929;.7463,-.7684,9.1076;.2013,-.9199,7.4281;1.1121,-2.7076,8.2125;2.1017,-2.4105,7.8125;.6506,-3.3511,7.4404;1.3157,-3.5273,9.4861;1.7421,-2.9002,10.2963;.3655,-3.9483,9.8522;2.0106,-4.3683,9.3168;-3.5115,-1.7282,6.5879;-2.2896,.1039,7.4343;-1.5781,.8775,7.1224;-6.3059,.3157,5.8342;-5.5275,.832,5.2519;-7.2725,.4258,5.3064;-6.0443,-.7565,5.8732;-6.3667,.9061,7.2424;-6.5655,1.9911,7.1762;-7.221,.4547,7.7867;-5.0949,.6711,8.0616;-4.8216,-.3984,7.986;-5.3013,.8721,9.1314;-3.9153,1.5736,7.6431;-3.9845,2.2982,6.6379;-3.3162,1.9233,8.5241;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722667286860</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">0.004265539888 0.000816731620 0.035691203123 0.008504953972</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="132">-0.041529569 -0.001317143 0.000149523 0.000822648 0.001267866 0.001424366 0.002235497 0.002443550 0.002682776 0.002775288 0.004263516 0.006313458 0.006891498 0.007547094 0.009905317 0.011286444 0.011746728 0.013430833 0.016236061 0.017742232 0.019132377 0.019773049 0.021412776 0.022599333 0.024622866 0.026499490 0.027668801 0.030455650 0.033909089 0.036158474 0.036277922 0.037171195 0.043501316 0.046216033 0.046922561 0.049004782 0.050552744 0.051825503 0.052537030 0.052698314 0.053304527 0.058176963 0.058760107 0.061712886 0.063519544 0.069139413 0.069854558 0.071017315 0.073197691 0.076418528 0.076569317 0.079706323 0.080366851 0.081843658 0.083866716 0.089681283 0.091547488 0.098484953 0.100719682 0.109815080 0.112419622 0.114697460 0.117002408 0.120402131 0.128236096 0.129774506 0.135290983 0.138370772 0.142128824 0.145263257 0.148163049 0.150375132 0.155144450 0.157465139 0.165986049 0.172480981 0.174302639 0.181930762 0.184129127 0.193994081 0.205234372 0.210907581 0.217532944 0.227745351 0.232687115 0.244613134 0.258447796 0.265739608 0.282274721 0.308129834 0.318465220 0.330298171 0.366178973 0.422781612 0.437635277 0.473458527 0.528036077 0.601475984 0.602207675 0.631711993 0.652436998 0.692446670 0.705859451 0.759271513 0.768907957 0.773704671 0.776254013 0.787776744 0.789747987 0.796976527 0.804019292 0.815061786 0.832519356 0.848307171 0.850617167 0.856159673 0.864704566 0.870496622 0.896367633 0.900729851 0.902593018 0.913977299 0.916391815 0.926243413 0.944388642 0.978233994 0.982224301 0.992374572 1.023105704 1.045600727 1.383679645 1.531994865</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">161</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.30810293" y3="0.29198064" z3="1.92241217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.60108894" y3="-0.54514883" z3="1.76853691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.80123721" y3="1.04258648" z3="2.55285906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.50171297" y3="0.75691473" z3="0.93770652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59970992" y3="-0.19970772" z3="2.57632654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.12699799" y3="-0.8700071" z3="1.87015783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.27217168" y3="0.6633712" z3="2.74424609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39599049" y3="-0.93079343" z3="3.90598988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77987969" y3="-1.83696052" z3="3.74291821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36677229" y3="-1.30085118" z3="4.27346251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76692102" y3="-0.0730712" z3="4.99693046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25818098" y3="0.92257044" z3="5.05833196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70432536" y3="0.13532436" z3="4.77220022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86136853" y3="-0.6787744" z3="6.4013753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09669846" y3="-0.49006096" z3="8.8072614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07325361" y3="-0.79701766" z3="9.22516095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69355551" y3="0.28653485" z3="9.49238425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18156149" y3="-1.72643525" z3="8.85452711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63967583" y3="-2.49679669" z3="8.20752113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.16819835" y3="-2.13342469" z3="9.88560991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2476762" y3="-1.45384975" z3="8.38920066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.74692625" y3="-0.76597929" z3="9.10275276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19906288" y3="-0.91647917" z3="7.42533624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11188804" y3="-2.70501869" z3="8.20448967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.09723948" y3="-2.40449691" z3="7.80353462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.64485323" y3="-3.34699389" z3="7.43212355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.32408191" y3="-3.52371585" z3="9.47776788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7444631" y3="-2.89852977" z3="10.28431191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.37141804" y3="-3.94265243" z3="9.84922307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01631541" y3="-4.36962356" z3="9.30354882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51677715" y3="-1.72604938" z3="6.58728974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29189964" y3="0.10320062" z3="7.43464466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58256313" y3="0.87893806" z3="7.12318697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.31620286" y3="0.32220116" z3="5.84156911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.53731743" y3="0.83991523" z3="5.25962569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.28429124" y3="0.43431845" z3="5.31613218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05012863" y3="-0.74951865" z3="5.87387314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37524183" y3="0.90455221" z3="7.25188055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57631217" y3="1.99023637" z3="7.1904456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22588101" y3="0.44867731" z3="7.79579348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09944951" y3="0.6691764" z3="8.06701314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82338568" y3="-0.39940243" z3="7.98649837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30474092" y3="0.8659255" z3="9.13781121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92290392" y3="1.57444215" z3="7.64918815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99302485" y3="2.30023213" z3="6.64583429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32037011" y3="1.92071734" z3="8.52889435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3081,.292,1.9224;-1.6011,-.5451,1.7685;-1.8012,1.0426,2.5529;-2.5017,.7569,.9377;-3.5997,-.1997,2.5763;-4.127,-.87,1.8702;-4.2722,.6634,2.7442;-3.396,-.9308,3.906;-2.7799,-1.837,3.7429;-4.3668,-1.3009,4.2735;-2.7669,-.0731,4.9969;-3.2582,.9226,5.0583;-1.7043,.1353,4.7722;-2.8614,-.6788,6.4014;-2.0967,-.4901,8.8073;-3.0733,-.797,9.2252;-1.6936,.2865,9.4924;-1.1816,-1.7264,8.8545;-1.6397,-2.4968,8.2075;-1.1682,-2.1334,9.8856;.2477,-1.4538,8.3892;.7469,-.766,9.1028;.1991,-.9165,7.4253;1.1119,-2.705,8.2045;2.0972,-2.4045,7.8035;.6449,-3.347,7.4321;1.3241,-3.5237,9.4778;1.7445,-2.8985,10.2843;.3714,-3.9427,9.8492;2.0163,-4.3696,9.3035;-3.5168,-1.726,6.5873;-2.2919,.1032,7.4346;-1.5826,.8789,7.1232;-6.3162,.3222,5.8416;-5.5373,.8399,5.2596;-7.2843,.4343,5.3161;-6.0501,-.7495,5.8739;-6.3752,.9046,7.2519;-6.5763,1.9902,7.1904;-7.2259,.4487,7.7958;-5.0994,.6692,8.067;-4.8234,-.3994,7.9865;-5.3047,.8659,9.1378;-3.9229,1.5744,7.6492;-3.993,2.3002,6.6458;-3.3204,1.9207,8.5289;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722661606363</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">0.004169267375 0.000739190745 0.034021332585 0.008516547039</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="132">-0.041536354 -0.001244949 0.000127776 0.000836436 0.001279488 0.001428521 0.002237133 0.002440880 0.002681989 0.002779062 0.004262163 0.006316352 0.006892988 0.007547472 0.009902982 0.011288984 0.011749781 0.013429837 0.016233374 0.017740544 0.019125795 0.019780987 0.021413317 0.022601852 0.024625764 0.026504127 0.027673845 0.030464199 0.033909388 0.036165731 0.036279792 0.037179940 0.043518137 0.046222904 0.046945170 0.049027656 0.050587947 0.051825458 0.052558243 0.052698388 0.053303291 0.058185132 0.058815349 0.061809858 0.063526382 0.069149779 0.069855797 0.071017371 0.073206715 0.076425009 0.076569518 0.079733559 0.080393499 0.081846386 0.084094585 0.089682260 0.091547814 0.098500180 0.100850177 0.109820439 0.112419568 0.114769917 0.117011331 0.120451038 0.128236183 0.129782673 0.135420044 0.139273235 0.142138902 0.145336778 0.148366718 0.150421578 0.155294803 0.157565829 0.166039928 0.172508211 0.174304778 0.181952795 0.184147930 0.194089237 0.205231300 0.210909427 0.217546669 0.227754023 0.232711204 0.244633199 0.258448656 0.265739496 0.282276109 0.308131706 0.318478312 0.330301921 0.366212137 0.422796680 0.437639601 0.473460776 0.528036452 0.601475403 0.602207933 0.631726437 0.652437593 0.692451832 0.705918921 0.759271077 0.769047861 0.773703662 0.776264757 0.787782034 0.789764838 0.798330378 0.804037270 0.815237401 0.832578371 0.848340541 0.850627300 0.856161788 0.865571101 0.870551033 0.896381270 0.900760656 0.903258035 0.914009929 0.916477422 0.926506459 0.944861960 0.978235012 0.982286680 0.992379864 1.023210360 1.045662577 1.383679886 1.531997691</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">162</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.2870265" y3="0.27693188" z3="1.92238671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58583201" y3="-0.56749034" z3="1.7814414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.77879084" y3="1.02813686" z3="2.55106332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.46769164" y3="0.7354391" z3="0.93224345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58873315" y3="-0.19806745" z3="2.56873122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.11711685" y3="-0.86711182" z3="1.8619513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.25413396" y3="0.67254754" z3="2.72638861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40314185" y3="-0.92421908" z3="3.90372141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79430456" y3="-1.837003" z3="3.75071449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3806086" y3="-1.28339406" z3="4.26420378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77466438" y3="-0.06758633" z3="4.99573057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2661877" y3="0.92777199" z3="5.0586297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71208919" y3="0.14119063" z3="4.77118057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86788983" y3="-0.67665033" z3="6.39874205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09838324" y3="-0.49559748" z3="8.80337838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07771812" y3="-0.80300073" z3="9.22221144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70415694" y3="0.27695548" z3="9.49124352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18250795" y3="-1.73163129" z3="8.84862458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63847913" y3="-2.50140395" z3="8.2003632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1687577" y3="-2.13982896" z3="9.87923768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24583358" y3="-1.45505121" z3="8.38204275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.74230857" y3="-0.76477948" z3="9.09450029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19483667" y3="-0.92001518" z3="7.41679929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11277318" y3="-2.70309524" z3="8.20152653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10020502" y3="-2.40439154" z3="7.79355589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.6524411" y3="-3.35044764" z3="7.43491876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.32865903" y3="-3.516787" z3="9.47678167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75658425" y3="-2.88634782" z3="10.28088128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38079503" y3="-3.93782281" z3="9.85286776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02402473" y3="-4.35657063" z3="9.30536231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52505492" y3="-1.72324498" z3="6.58264427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29375156" y3="0.10052959" z3="7.43260522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58608652" y3="0.87814883" z3="7.12282588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.32450038" y3="0.32772897" z3="5.84958331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.55025542" y3="0.84984877" z3="5.26623965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.29436733" y3="0.44179865" z3="5.32820446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.06089861" y3="-0.74349965" z3="5.87844673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37887985" y3="0.9060251" z3="7.26289306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58067553" y3="1.99176989" z3="7.20620799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22856066" y3="0.44822715" z3="7.80715736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10179939" y3="0.66713129" z3="8.07352877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82767867" y3="-0.40082188" z3="7.98896357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30256836" y3="0.86105934" z3="9.14557663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9280001" y3="1.5752092" z3="7.65481733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99977125" y3="2.30292084" z3="6.65341008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32136729" y3="1.91694499" z3="8.53336002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.287,.2769,1.9224;-1.5858,-.5675,1.7814;-1.7788,1.0281,2.5511;-2.4677,.7354,.9322;-3.5887,-.1981,2.5687;-4.1171,-.8671,1.862;-4.2541,.6725,2.7264;-3.4031,-.9242,3.9037;-2.7943,-1.837,3.7507;-4.3806,-1.2834,4.2642;-2.7747,-.0676,4.9957;-3.2662,.9278,5.0586;-1.7121,.1412,4.7712;-2.8679,-.6767,6.3987;-2.0984,-.4956,8.8034;-3.0777,-.803,9.2222;-1.7042,.277,9.4912;-1.1825,-1.7316,8.8486;-1.6385,-2.5014,8.2004;-1.1688,-2.1398,9.8792;.2458,-1.4551,8.382;.7423,-.7648,9.0945;.1948,-.92,7.4168;1.1128,-2.7031,8.2015;2.1002,-2.4044,7.7936;.6524,-3.3504,7.4349;1.3287,-3.5168,9.4768;1.7566,-2.8863,10.2809;.3808,-3.9378,9.8529;2.024,-4.3566,9.3054;-3.5251,-1.7232,6.5826;-2.2938,.1005,7.4326;-1.5861,.8781,7.1228;-6.3245,.3277,5.8496;-5.5503,.8498,5.2662;-7.2944,.4418,5.3282;-6.0609,-.7435,5.8784;-6.3789,.906,7.2629;-6.5807,1.9918,7.2062;-7.2286,.4482,7.8072;-5.1018,.6671,8.0735;-4.8277,-.4008,7.989;-5.3026,.8611,9.1456;-3.928,1.5752,7.6548;-3.9998,2.3029,6.6534;-3.3214,1.9169,8.5334;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722649297496</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">0.005109558428 0.000872601269 0.029238081670 0.008511052216</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="132">-0.041561228 -0.001844795 0.000081810 0.000829615 0.001269088 0.001426523 0.002238861 0.002436315 0.002682370 0.002787978 0.004261723 0.006317690 0.006893007 0.007561338 0.009913155 0.011297584 0.011754020 0.013437125 0.016228309 0.017743234 0.019129617 0.019785627 0.021413973 0.022603283 0.024640892 0.026503032 0.027681601 0.030482937 0.033909506 0.036166850 0.036281111 0.037187542 0.043563018 0.046236358 0.046989609 0.049087872 0.050648036 0.051827120 0.052586849 0.052702844 0.053305979 0.058178564 0.058860441 0.062032034 0.063526408 0.069157225 0.069856414 0.071026448 0.073231954 0.076438641 0.076571251 0.079835459 0.080472383 0.081848784 0.084796528 0.089692609 0.091552880 0.098505905 0.100946573 0.109820511 0.112420050 0.114813896 0.117010371 0.120577684 0.128236600 0.129783067 0.135564513 0.139952326 0.142231004 0.145476762 0.148533225 0.150450391 0.155402458 0.157829499 0.166094819 0.172516813 0.174314528 0.181958619 0.184175309 0.194389495 0.205233556 0.210914769 0.217545193 0.227755640 0.232809412 0.244879474 0.258472584 0.265744830 0.282343443 0.308129742 0.318494778 0.330302779 0.366244201 0.422812631 0.437657930 0.473467695 0.528037129 0.601482169 0.602209570 0.631735090 0.652442112 0.692516777 0.705931651 0.759271522 0.769164758 0.773707495 0.776281478 0.787800398 0.789775266 0.800178058 0.804074868 0.815632951 0.832696523 0.848383720 0.850697677 0.856170908 0.866202036 0.870662849 0.896391852 0.900863123 0.903933831 0.914123253 0.916603032 0.926513009 0.944858083 0.978250042 0.982538351 0.992382989 1.023274598 1.045665202 1.383680836 1.532010343</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">163</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.27000052" y3="0.26435634" z3="1.92149876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.57387542" y3="-0.58617946" z3="1.79378729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.76214226" y3="1.01698595" z3="2.54863165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.43845356" y3="0.71600409" z3="0.92609004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58076625" y3="-0.19636808" z3="2.55982565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.10890904" y3="-0.8641463" z3="1.85183862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23991451" y3="0.68055287" z3="2.70792833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41195539" y3="-0.91860332" z3="3.89928833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81051031" y3="-1.83740563" z3="3.75422206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39549454" y3="-1.26732034" z3="4.25340203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78341479" y3="-0.0643664" z3="4.99301101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.27492545" y3="0.93085936" z3="5.05798744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72095162" y3="0.14484746" z3="4.76835996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87574657" y3="-0.67690113" z3="6.39478186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10464606" y3="-0.50507938" z3="8.79948726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07890072" y3="-0.82073884" z3="9.21127337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70320059" y3="0.26911537" z3="9.49126219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18374787" y3="-1.73752268" z3="8.83901741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63846267" y3="-2.50562443" z3="8.18621147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17007964" y3="-2.15164736" z3="9.86701298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24469256" y3="-1.45635851" z3="8.37706001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.73741154" y3="-0.76173191" z3="9.08900102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19400013" y3="-0.92354663" z3="7.41069901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11922283" y3="-2.70209789" z3="8.20097195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.09903238" y3="-2.39622423" z3="7.79508217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65027116" y3="-3.35655493" z3="7.43648104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34073278" y3="-3.50544913" z3="9.48238506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76417254" y3="-2.86826881" z3="10.27956944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.39367227" y3="-3.92616141" z3="9.86251022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03618482" y3="-4.35019985" z3="9.31467446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53384339" y3="-1.7236289" z3="6.57653273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29990336" y3="0.09646583" z3="7.4306383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59058471" y3="0.87341238" z3="7.12259914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.33156564" y3="0.33742337" z3="5.85755488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.55639567" y3="0.86050345" z3="5.27599601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.30293755" y3="0.45293799" z3="5.33933965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.06433557" y3="-0.73406351" z3="5.88094521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38314554" y3="0.90913637" z3="7.27275775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58246122" y3="1.99525494" z3="7.22097932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23235216" y3="0.45074409" z3="7.81802837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10456424" y3="0.66611388" z3="8.07960465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82981162" y3="-0.40196506" z3="7.99062696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3037655" y3="0.85596195" z3="9.15282463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92930888" y3="1.57266958" z3="7.6622216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00244223" y3="2.30442626" z3="6.66367161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31984675" y3="1.91083884" z3="8.54021532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.27,.2644,1.9215;-1.5739,-.5862,1.7938;-1.7621,1.017,2.5486;-2.4385,.716,.9261;-3.5808,-.1964,2.5598;-4.1089,-.8641,1.8518;-4.2399,.6806,2.7079;-3.412,-.9186,3.8993;-2.8105,-1.8374,3.7542;-4.3955,-1.2673,4.2534;-2.7834,-.0644,4.993;-3.2749,.9309,5.058;-1.721,.1448,4.7684;-2.8757,-.6769,6.3948;-2.1046,-.5051,8.7995;-3.0789,-.8207,9.2113;-1.7032,.2691,9.4913;-1.1837,-1.7375,8.839;-1.6385,-2.5056,8.1862;-1.1701,-2.1516,9.867;.2447,-1.4564,8.3771;.7374,-.7617,9.089;.194,-.9235,7.4107;1.1192,-2.7021,8.201;2.099,-2.3962,7.7951;.6503,-3.3566,7.4365;1.3407,-3.5054,9.4824;1.7642,-2.8683,10.2796;.3937,-3.9262,9.8625;2.0362,-4.3502,9.3147;-3.5338,-1.7236,6.5765;-2.2999,.0965,7.4306;-1.5906,.8734,7.1226;-6.3316,.3374,5.8576;-5.5564,.8605,5.276;-7.3029,.4529,5.3393;-6.0643,-.7341,5.8809;-6.3831,.9091,7.2728;-6.5825,1.9953,7.221;-7.2324,.4507,7.818;-5.1046,.6661,8.0796;-4.8298,-.402,7.9906;-5.3038,.856,9.1528;-3.9293,1.5727,7.6622;-4.0024,2.3044,6.6637;-3.3198,1.9108,8.5402;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722629306277</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">0.005578587734 0.001158120397 0.024135950871 0.008513573256</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="132">-0.041539472 -0.003075482 0.000071818 0.000833337 0.001267225 0.001438348 0.002238288 0.002435602 0.002681369 0.002788525 0.004260558 0.006321170 0.006893474 0.007554679 0.009913296 0.011333983 0.011755582 0.013432176 0.016226862 0.017749433 0.019120115 0.019785516 0.021416306 0.022605349 0.024681626 0.026504498 0.027689876 0.030523948 0.033909649 0.036169943 0.036283487 0.037192135 0.043636179 0.046237865 0.047031336 0.049138173 0.050697898 0.051826431 0.052608669 0.052707093 0.053303157 0.058174626 0.058950576 0.062375748 0.063528537 0.069166667 0.069857833 0.071039772 0.073266028 0.076460005 0.076572420 0.079968226 0.080585162 0.081849916 0.086307223 0.089706057 0.091610876 0.098508926 0.101106395 0.109821671 0.112420345 0.114852240 0.117056879 0.120849718 0.128239047 0.129782628 0.135788139 0.140500512 0.142582164 0.145607051 0.148590214 0.150469977 0.155524258 0.158103592 0.166183165 0.172520191 0.174346257 0.182104011 0.184177476 0.194987269 0.205310763 0.210921838 0.217559162 0.227764940 0.233051230 0.245290430 0.258500738 0.265750013 0.282367121 0.308135518 0.318511769 0.330303847 0.366364758 0.422874580 0.437666832 0.473475781 0.528038121 0.601485345 0.602216174 0.631786870 0.652449124 0.692565167 0.705930718 0.759276386 0.769540455 0.773730771 0.776310660 0.787803777 0.789831276 0.803179379 0.804473962 0.816305514 0.832982672 0.848448891 0.850785634 0.856174090 0.866851481 0.870850523 0.896394850 0.900868732 0.904911797 0.914299258 0.917153886 0.926567898 0.945072523 0.978254652 0.983063149 0.992384736 1.023320329 1.045668802 1.383691677 1.532013644</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">164</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.25606833" y3="0.25374849" z3="1.92066822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56431387" y3="-0.60214805" z3="1.80402945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.74771812" y3="1.00760393" z3="2.54629785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.41431761" y3="0.69952663" z3="0.92095756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57493415" y3="-0.19412761" z3="2.5519329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.10353595" y3="-0.86065489" z3="1.84284977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.22813126" y3="0.68867686" z3="2.6918894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42120045" y3="-0.91296034" z3="3.8950014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82679118" y3="-1.83745443" z3="3.75717328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41016547" y3="-1.25215851" z3="4.24358357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79199204" y3="-0.06093563" z3="4.99013293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.28219238" y3="0.93478711" z3="5.05714076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72918376" y3="0.14718505" z3="4.76591321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88408796" y3="-0.67717272" z3="6.39015911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1068272" y3="-0.5155295" z3="8.79289891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08695297" y3="-0.83110397" z3="9.20891058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71959467" y3="0.25197407" z3="9.48867857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1859529" y3="-1.74723313" z3="8.82921517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63564183" y3="-2.51344041" z3="8.17261984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17341933" y3="-2.16446822" z3="9.85638999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24194873" y3="-1.45938845" z3="8.36988486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72652155" y3="-0.75984295" z3="9.08104567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19203667" y3="-0.93038264" z3="7.40143458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12141706" y3="-2.70078248" z3="8.20371056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10658144" y3="-2.3977817" z3="7.78951725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.67085594" y3="-3.36131742" z3="7.44588481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35116878" y3="-3.49611844" z3="9.48877358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77689655" y3="-2.85166387" z3="10.28182774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.40707745" y3="-3.91767951" z3="9.87661828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05182013" y3="-4.33340755" z3="9.32537369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54319789" y3="-1.7235164" z3="6.56904565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30429294" y3="0.09159677" z3="7.42745905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59412409" y3="0.86848837" z3="7.1208879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.33534096" y3="0.34596264" z3="5.86429862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.56183236" y3="0.87109531" z3="5.28225293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.30743732" y3="0.4639079" z3="5.34711342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.06960184" y3="-0.72519835" z3="5.88528537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38537314" y3="0.9141181" z3="7.28139088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58430084" y3="2.00117117" z3="7.23281024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23481309" y3="0.45506674" z3="7.8242379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10637598" y3="0.66650172" z3="8.0866685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8353425" y3="-0.40164822" z3="7.99524047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30405267" y3="0.85383505" z3="9.1605526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9301843" y3="1.57189842" z3="7.66907535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00320124" y3="2.30734793" z3="6.67367095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31780053" y3="1.90407937" z3="8.54738493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2561,.2537,1.9207;-1.5643,-.6021,1.804;-1.7477,1.0076,2.5463;-2.4143,.6995,.921;-3.5749,-.1941,2.5519;-4.1035,-.8607,1.8428;-4.2281,.6887,2.6919;-3.4212,-.913,3.895;-2.8268,-1.8375,3.7572;-4.4102,-1.2522,4.2436;-2.792,-.0609,4.9901;-3.2822,.9348,5.0571;-1.7292,.1472,4.7659;-2.8841,-.6772,6.3902;-2.1068,-.5155,8.7929;-3.087,-.8311,9.2089;-1.7196,.252,9.4887;-1.186,-1.7472,8.8292;-1.6356,-2.5134,8.1726;-1.1734,-2.1645,9.8564;.2419,-1.4594,8.3699;.7265,-.7598,9.081;.192,-.9304,7.4014;1.1214,-2.7008,8.2037;2.1066,-2.3978,7.7895;.6709,-3.3613,7.4459;1.3512,-3.4961,9.4888;1.7769,-2.8517,10.2818;.4071,-3.9177,9.8766;2.0518,-4.3334,9.3254;-3.5432,-1.7235,6.569;-2.3043,.0916,7.4275;-1.5941,.8685,7.1209;-6.3353,.346,5.8643;-5.5618,.8711,5.2823;-7.3074,.4639,5.3471;-6.0696,-.7252,5.8853;-6.3854,.9141,7.2814;-6.5843,2.0012,7.2328;-7.2348,.4551,7.8242;-5.1064,.6665,8.0867;-4.8353,-.4016,7.9952;-5.3041,.8538,9.1606;-3.9302,1.5719,7.6691;-4.0032,2.3073,6.6737;-3.3178,1.9041,8.5474;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722611062510</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">0.006298349332 0.001385883005 0.024971974853 0.008513061025</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="132">-0.041548658 -0.003732958 0.000079431 0.000837321 0.001267297 0.001436999 0.002247735 0.002436428 0.002681936 0.002795338 0.004260535 0.006321503 0.006895929 0.007556382 0.009914687 0.011351409 0.011758158 0.013431980 0.016227090 0.017750258 0.019116391 0.019785321 0.021419760 0.022603338 0.024695960 0.026505717 0.027692584 0.030557239 0.033909590 0.036187086 0.036283629 0.037191768 0.043704991 0.046238114 0.047033908 0.049196200 0.050713279 0.051826548 0.052608399 0.052712594 0.053322436 0.058171018 0.059048813 0.062638259 0.063536002 0.069168069 0.069859668 0.071051951 0.073306448 0.076471125 0.076574352 0.080039367 0.080709330 0.081851076 0.088110691 0.089748318 0.091792084 0.098510355 0.101275943 0.109825427 0.112421406 0.114847023 0.117173213 0.121192440 0.128246424 0.129786015 0.136054648 0.140759350 0.143288575 0.145893152 0.148660962 0.150475563 0.155588060 0.158361682 0.166265370 0.172520277 0.174388829 0.182560809 0.184183308 0.195811895 0.205433360 0.210940291 0.217552363 0.227815513 0.233320377 0.246123387 0.258620095 0.265754695 0.282415969 0.308136330 0.318524488 0.330301728 0.366530496 0.423031360 0.437780796 0.473554431 0.528040334 0.601509392 0.602244662 0.631861114 0.652473155 0.692677007 0.705932643 0.759283739 0.770038068 0.773747393 0.776334497 0.787813120 0.789891943 0.803877594 0.807275910 0.817920185 0.833560445 0.848540768 0.851007555 0.856183699 0.867568198 0.871183289 0.896410017 0.900908941 0.905870848 0.914561032 0.918144888 0.926958403 0.946440307 0.978255954 0.984002598 0.992408160 1.023334659 1.045670143 1.383698014 1.532015325</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">165</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.24567673" y3="0.24614559" z3="1.91924111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55808635" y3="-0.61398495" z3="1.8113101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.73685626" y3="1.00043384" z3="2.54392609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39533371" y3="0.68729038" z3="0.91640627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57078124" y3="-0.19106393" z3="2.54449461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.09977879" y3="-0.85636757" z3="1.83443592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.21900459" y3="0.69626403" z3="2.67786969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42950764" y3="-0.90725466" z3="3.89022952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84160553" y3="-1.83649533" z3="3.75786099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.4229635" y3="-1.23813774" z3="4.23353494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79927896" y3="-0.05830703" z3="4.98723318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.28738604" y3="0.93835387" z3="5.0566744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73600157" y3="0.14830384" z3="4.76363233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89240258" y3="-0.67819188" z3="6.385533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11673555" y3="-0.52888361" z3="8.78886144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09013292" y3="-0.85394188" z3="9.19359043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72162379" y3="0.23973215" z3="9.49031623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18950572" y3="-1.75739168" z3="8.81888637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63724965" y3="-2.5222148" z3="8.15725093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17792185" y3="-2.18083415" z3="9.84330193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23992054" y3="-1.46459021" z3="8.36369338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71924751" y3="-0.75724143" z3="9.0731219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.18926127" y3="-0.94098528" z3="7.39186989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1318366" y3="-2.70025126" z3="8.20605466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10678749" y3="-2.38778779" z3="7.79440711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.67036383" y3="-3.37441124" z3="7.45241278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36476791" y3="-3.48061578" z3="9.49972299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78623167" y3="-2.8266919" z3="10.28539976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42494734" y3="-3.90519427" z3="9.89038638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0684754" y3="-4.31964312" z3="9.34331464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55220628" y3="-1.72450778" z3="6.5611132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31235752" y3="0.08627497" z3="7.42623699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59855766" y3="0.86083219" z3="7.12258631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.33847635" y3="0.35439121" z3="5.87018501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.56602813" y3="0.88115764" z3="5.28852567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.31100922" y3="0.47333771" z3="5.35558372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07369282" y3="-0.71699207" z3="5.88952725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38550225" y3="0.92000109" z3="7.28811128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58041142" y3="2.00711336" z3="7.24236941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23616868" y3="0.46230196" z3="7.83149648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10751764" y3="0.66672127" z3="8.09192017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84028775" y3="-0.40251372" z3="7.99929784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30294811" y3="0.85292914" z3="9.16666122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92776428" y3="1.56817268" z3="7.6744816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00123572" y3="2.30796781" z3="6.68161215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31381159" y3="1.89722652" z3="8.55320697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2457,.2461,1.9192;-1.5581,-.614,1.8113;-1.7369,1.0004,2.5439;-2.3953,.6873,.9164;-3.5708,-.1911,2.5445;-4.0998,-.8564,1.8344;-4.219,.6963,2.6779;-3.4295,-.9073,3.8902;-2.8416,-1.8365,3.7579;-4.423,-1.2381,4.2335;-2.7993,-.0583,4.9872;-3.2874,.9384,5.0567;-1.736,.1483,4.7636;-2.8924,-.6782,6.3855;-2.1167,-.5289,8.7889;-3.0901,-.8539,9.1936;-1.7216,.2397,9.4903;-1.1895,-1.7574,8.8189;-1.6372,-2.5222,8.1573;-1.1779,-2.1808,9.8433;.2399,-1.4646,8.3637;.7192,-.7572,9.0731;.1893,-.941,7.3919;1.1318,-2.7003,8.2061;2.1068,-2.3878,7.7944;.6704,-3.3744,7.4524;1.3648,-3.4806,9.4997;1.7862,-2.8267,10.2854;.4249,-3.9052,9.8904;2.0685,-4.3196,9.3433;-3.5522,-1.7245,6.5611;-2.3124,.0863,7.4262;-1.5986,.8608,7.1226;-6.3385,.3544,5.8702;-5.566,.8812,5.2885;-7.311,.4733,5.3556;-6.0737,-.717,5.8895;-6.3855,.92,7.2881;-6.5804,2.0071,7.2424;-7.2362,.4623,7.8315;-5.1075,.6667,8.0919;-4.8403,-.4025,7.9993;-5.3029,.8529,9.1667;-3.9278,1.5682,7.6745;-4.0012,2.308,6.6816;-3.3138,1.8972,8.5532;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722610612324</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">0.006598752037 0.001314896740 0.022868210551 0.008512823240</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="132">-0.041543270 -0.003027164 0.000079293 0.000844003 0.001267079 0.001432070 0.002248315 0.002437671 0.002682998 0.002795858 0.004261625 0.006322731 0.006895507 0.007563043 0.009913636 0.011359441 0.011760760 0.013432039 0.016224376 0.017750892 0.019115155 0.019785951 0.021423155 0.022603683 0.024702099 0.026505748 0.027694157 0.030568865 0.033909532 0.036231106 0.036283729 0.037195896 0.043766699 0.046246653 0.047045486 0.049218605 0.050714480 0.051826679 0.052609455 0.052714805 0.053349311 0.058168030 0.059120974 0.062779696 0.063540743 0.069167224 0.069867378 0.071057498 0.073354359 0.076471109 0.076574836 0.080069502 0.080754968 0.081854008 0.089099678 0.089857408 0.092171084 0.098510265 0.101370398 0.109831642 0.112422764 0.114860349 0.117345344 0.121489299 0.128257745 0.129786477 0.136280837 0.140831071 0.143933880 0.146351751 0.148715322 0.150476519 0.155635344 0.158467036 0.166309895 0.172522330 0.174417775 0.183134129 0.184330125 0.196554499 0.205597556 0.210955655 0.217592115 0.227865386 0.233599652 0.247008533 0.258696648 0.265791117 0.282414711 0.308159525 0.318544576 0.330298711 0.366774372 0.423287410 0.437847523 0.473653221 0.528041057 0.601508785 0.602285842 0.631975446 0.652508609 0.692757107 0.705976729 0.759296325 0.770640762 0.773746612 0.776348700 0.787813015 0.789914625 0.803917552 0.809375849 0.820022421 0.834338766 0.848616276 0.851098122 0.856216465 0.868166746 0.871711884 0.896413277 0.900912366 0.906459717 0.914684378 0.919249444 0.927706811 0.949186794 0.978257738 0.985208759 0.992420851 1.023339465 1.045672996 1.383700848 1.532017703</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">166</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.23912698" y3="0.24106424" z3="1.91723432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55570068" y3="-0.62307396" z3="1.81494713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.72909417" y3="0.99458924" z3="2.54178566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.38209377" y3="0.67985031" z3="0.9124448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.56935989" y3="-0.18718765" z3="2.53780662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.09920814" y3="-0.85044223" z3="1.82662979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.21273168" y3="0.70424744" z3="2.66702195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43806444" y3="-0.90253186" z3="3.88485793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85562889" y3="-1.83559023" z3="3.75580341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43497566" y3="-1.22650903" z3="4.22472516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80661751" y3="-0.05736008" z3="4.98381426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.29200856" y3="0.9404321" z3="5.05577202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74260361" y3="0.1469249" z3="4.76176609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90188989" y3="-0.68096555" z3="6.38006536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12034834" y3="-0.5438931" z3="8.7817314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0989077" y3="-0.87071478" z3="9.18952438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73671207" y3="0.21853779" z3="9.48774979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19192331" y3="-1.76986933" z3="8.80771654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63407591" y3="-2.53330201" z3="8.14203708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18136062" y3="-2.19721228" z3="9.83085205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23560245" y3="-1.46827051" z3="8.3582801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70418222" y3="-0.75470865" z3="9.06644115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.18733545" y3="-0.94965514" z3="7.3843024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13423919" y3="-2.69980848" z3="8.21254597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11324285" y3="-2.38732627" z3="7.79406267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.69251754" y3="-3.38022938" z3="7.46533152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37814713" y3="-3.46831243" z3="9.5114745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79786947" y3="-2.80382369" z3="10.29024609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4404039" y3="-3.89397849" z3="9.91086843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08770626" y3="-4.30179035" z3="9.36088058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56413702" y3="-1.72581088" z3="6.5529125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3188109" y3="0.07904862" z3="7.42325485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60035349" y3="0.8502742" z3="7.12114393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.34050243" y3="0.36355048" z3="5.87509219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.56623645" y3="0.88907834" z3="5.29435726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.31352904" y3="0.48322082" z3="5.36045669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07369551" y3="-0.70853754" z3="5.89263475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38634506" y3="0.92745627" z3="7.29357915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57688259" y3="2.01531559" z3="7.24886758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23760357" y3="0.47142151" z3="7.83706116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.1083211" y3="0.66923448" z3="8.09671736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84487302" y3="-0.40131355" z3="8.00323925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30331581" y3="0.85459912" z3="9.17145303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9234118" y3="1.56491808" z3="7.67978955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99636805" y3="2.30886902" z3="6.68951951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30839764" y3="1.89004111" z3="8.55909031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2391,.2411,1.9172;-1.5557,-.6231,1.8149;-1.7291,.9946,2.5418;-2.3821,.6799,.9124;-3.5694,-.1872,2.5378;-4.0992,-.8504,1.8266;-4.2127,.7042,2.667;-3.4381,-.9025,3.8849;-2.8556,-1.8356,3.7558;-4.435,-1.2265,4.2247;-2.8066,-.0574,4.9838;-3.292,.9404,5.0558;-1.7426,.1469,4.7618;-2.9019,-.681,6.3801;-2.1203,-.5439,8.7817;-3.0989,-.8707,9.1895;-1.7367,.2185,9.4877;-1.1919,-1.7699,8.8077;-1.6341,-2.5333,8.142;-1.1814,-2.1972,9.8309;.2356,-1.4683,8.3583;.7042,-.7547,9.0664;.1873,-.9497,7.3843;1.1342,-2.6998,8.2125;2.1132,-2.3873,7.7941;.6925,-3.3802,7.4653;1.3781,-3.4683,9.5115;1.7979,-2.8038,10.2902;.4404,-3.894,9.9109;2.0877,-4.3018,9.3609;-3.5641,-1.7258,6.5529;-2.3188,.079,7.4233;-1.6004,.8503,7.1211;-6.3405,.3636,5.8751;-5.5662,.8891,5.2944;-7.3135,.4832,5.3605;-6.0737,-.7085,5.8926;-6.3863,.9275,7.2936;-6.5769,2.0153,7.2489;-7.2376,.4714,7.8371;-5.1083,.6692,8.0967;-4.8449,-.4013,8.0032;-5.3033,.8546,9.1715;-3.9234,1.5649,7.6798;-3.9964,2.3089,6.6895;-3.3084,1.89,8.5591;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722624918072</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">0.005711246070 0.001003621224 0.024679994096 0.008509914370</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="132">-0.041568092 -0.001820786 0.000094856 0.000850924 0.001266761 0.001426262 0.002250082 0.002442447 0.002682595 0.002806208 0.004261832 0.006332321 0.006897770 0.007574661 0.009914367 0.011364673 0.011763788 0.013434014 0.016222871 0.017751255 0.019122806 0.019786523 0.021429604 0.022607574 0.024703546 0.026517733 0.027701600 0.030574533 0.033909550 0.036257892 0.036283922 0.037211237 0.043798103 0.046257046 0.047082836 0.049220973 0.050717698 0.051827419 0.052613265 0.052715677 0.053389573 0.058167243 0.059172168 0.062821222 0.063540860 0.069169675 0.069870027 0.071057992 0.073381442 0.076473199 0.076575795 0.080084516 0.080770057 0.081854624 0.089411849 0.089974442 0.092578300 0.098511372 0.101393847 0.109833547 0.112422577 0.114898046 0.117495714 0.121644537 0.128269332 0.129788284 0.136401113 0.140843758 0.144233792 0.146735344 0.148764720 0.150479663 0.155657486 0.158475875 0.166319965 0.172520423 0.174422552 0.183387462 0.184680747 0.197008719 0.205789842 0.210955398 0.217597311 0.227897195 0.233735473 0.247479374 0.258785808 0.265829165 0.282478413 0.308165704 0.318594969 0.330298087 0.366901306 0.423594560 0.437870574 0.473771532 0.528041280 0.601515307 0.602343391 0.632076830 0.652538747 0.692804398 0.706045079 0.759310872 0.771153566 0.773754315 0.776350742 0.787813751 0.789914725 0.803940877 0.810161134 0.821502002 0.835012554 0.848674058 0.851115860 0.856241473 0.868520368 0.872033862 0.896445829 0.900922849 0.906699302 0.914750741 0.919679503 0.928355722 0.951891846 0.978260772 0.986232479 0.992465677 1.023377148 1.045673682 1.383704430 1.532022584</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">167</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.24027232" y3="0.24296839" z3="1.91506358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55991686" y3="-0.62351355" z3="1.81165136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.72752237" y3="0.99374154" z3="2.54103874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.3811029" y3="0.68386929" z3="0.91102223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57269471" y3="-0.18140304" z3="2.53392673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.10478374" y3="-0.84131271" z3="1.82102775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.21272246" y3="0.71232103" z3="2.66441815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44535413" y3="-0.90012483" z3="3.87947255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86679405" y3="-1.83543876" z3="3.7487346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.44394564" y3="-1.22080597" z3="4.21762773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81114694" y3="-0.06006643" z3="4.98101253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2923335" y3="0.93969547" z3="5.05511975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74606545" y3="0.14039642" z3="4.76001944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90983469" y3="-0.68665967" z3="6.37589652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12906963" y3="-0.56016504" z3="8.77825913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10407729" y3="-0.89424814" z3="9.17631792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74487812" y3="0.20205116" z3="9.48939121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19494181" y3="-1.78352876" z3="8.80169995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63271652" y3="-2.54659013" z3="8.13203578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18521691" y3="-2.21479963" z3="9.82301946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23461773" y3="-1.47591724" z3="8.35578371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69624275" y3="-0.75429532" z3="9.06243002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.185038" y3="-0.96239472" z3="7.37864027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14663058" y3="-2.69903336" z3="8.2203399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11838074" y3="-2.3784586" z3="7.80266608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70161338" y3="-3.39385057" z3="7.47876151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39421351" y3="-3.45322354" z3="9.5270098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.80853607" y3="-2.77914369" z3="10.30003859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.46182365" y3="-3.88429864" z3="9.92828415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11051107" y3="-4.28296217" z3="9.38434294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57706349" y3="-1.72857773" z3="6.54584454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32315322" y3="0.06764723" z3="7.42127981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.600309" y3="0.83556326" z3="7.12096991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.34057428" y3="0.37190541" z3="5.87593157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.56778575" y3="0.89721105" z3="5.29328044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.31315642" y3="0.49415953" z3="5.36209539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.08006085" y3="-0.70008057" z3="5.89438669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38394735" y3="0.93667938" z3="7.29462375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57211098" y3="2.02540076" z3="7.25031943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23836571" y3="0.48448889" z3="7.83622733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10784719" y3="0.67197906" z3="8.09823971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8518316" y3="-0.40019489" z3="8.00573242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30139741" y3="0.85942974" z3="9.17353307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91891823" y3="1.56200775" z3="7.67999657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98850419" y3="2.30749565" z3="6.69092339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30116058" y3="1.88253293" z3="8.55945211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2403,.243,1.9151;-1.5599,-.6235,1.8117;-1.7275,.9937,2.541;-2.3811,.6839,.911;-3.5727,-.1814,2.5339;-4.1048,-.8413,1.821;-4.2127,.7123,2.6644;-3.4454,-.9001,3.8795;-2.8668,-1.8354,3.7487;-4.4439,-1.2208,4.2176;-2.8111,-.0601,4.981;-3.2923,.9397,5.0551;-1.7461,.1404,4.76;-2.9098,-.6867,6.3759;-2.1291,-.5602,8.7783;-3.1041,-.8942,9.1763;-1.7449,.2021,9.4894;-1.1949,-1.7835,8.8017;-1.6327,-2.5466,8.132;-1.1852,-2.2148,9.823;.2346,-1.4759,8.3558;.6962,-.7543,9.0624;.185,-.9624,7.3786;1.1466,-2.699,8.2203;2.1184,-2.3785,7.8027;.7016,-3.3939,7.4788;1.3942,-3.4532,9.527;1.8085,-2.7791,10.3;.4618,-3.8843,9.9283;2.1105,-4.283,9.3843;-3.5771,-1.7286,6.5458;-2.3232,.0676,7.4213;-1.6003,.8356,7.121;-6.3406,.3719,5.8759;-5.5678,.8972,5.2933;-7.3132,.4942,5.3621;-6.0801,-.7001,5.8944;-6.3839,.9367,7.2946;-6.5721,2.0254,7.2503;-7.2384,.4845,7.8362;-5.1078,.672,8.0982;-4.8518,-.4002,8.0057;-5.3014,.8594,9.1735;-3.9189,1.562,7.68;-3.9885,2.3075,6.6909;-3.3012,1.8825,8.5595;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722636159635</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">0.004722254944 0.000719883068 0.020468687900 0.008511279509</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="132">-0.041575967 -0.001006269 0.000123677 0.000851025 0.001270031 0.001420207 0.002249520 0.002440944 0.002682381 0.002799104 0.004266304 0.006330632 0.006897900 0.007572485 0.009914013 0.011366964 0.011764758 0.013433781 0.016223403 0.017753147 0.019126823 0.019786595 0.021432071 0.022619526 0.024707428 0.026536730 0.027710846 0.030577611 0.033909478 0.036275708 0.036283774 0.037232750 0.043818632 0.046275062 0.047172221 0.049221826 0.050728338 0.051827891 0.052618802 0.052717869 0.053405831 0.058166153 0.059183190 0.062838834 0.063543000 0.069176387 0.069873770 0.071060598 0.073397188 0.076475421 0.076577518 0.080091117 0.080774672 0.081858156 0.089476016 0.090010745 0.092812471 0.098513489 0.101392412 0.109835479 0.112423224 0.114977716 0.117595229 0.121695565 0.128270020 0.129796267 0.136467727 0.140843751 0.144360314 0.146985815 0.148789634 0.150482393 0.155664757 0.158477231 0.166320238 0.172522834 0.174423871 0.183458993 0.185082751 0.197213556 0.205862208 0.210955244 0.217645309 0.227913436 0.233802860 0.247809327 0.258795256 0.265873705 0.282583421 0.308176188 0.318639392 0.330294629 0.366973071 0.423756907 0.437878716 0.473868501 0.528041584 0.601516063 0.602383858 0.632153384 0.652563662 0.692841436 0.706076352 0.759312929 0.771503187 0.773799790 0.776351546 0.787813775 0.789916012 0.803940721 0.810346748 0.822108922 0.835355828 0.848694827 0.851121565 0.856304533 0.868687532 0.872250842 0.896448730 0.900923190 0.906734769 0.914756267 0.919786607 0.928614106 0.953975042 0.978294387 0.986667823 0.992467020 1.023463998 1.045686189 1.383730612 1.532063303</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">168</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.25534837" y3="0.25508621" z3="1.913575">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-1.57424662" y3="-0.60929989" z3="1.80013079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.74158327" y3="1.00110986" z3="2.54385923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.40098658" y3="0.70412795" z3="0.9139319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58407579" y3="-0.17636371" z3="2.53462954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.11750678" y3="-0.83252999" z3="1.81957104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.22533682" y3="0.71494265" z3="2.67388189">
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                        <atom elementType="C" id="a8" x3="-3.44937821" y3="-0.90305904" z3="3.87505851">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.87015873" y3="-1.83673126" z3="3.73585477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.44571058" y3="-1.2269866" z3="4.21648766">
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </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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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2553,.2551,1.9136;-1.5742,-.6093,1.8001;-1.7416,1.0011,2.5439;-2.401,.7041,.9139;-3.5841,-.1764,2.5346;-4.1175,-.8325,1.8196;-4.2253,.7149,2.6739;-3.4494,-.9031,3.8751;-2.8702,-1.8367,3.7359;-4.4457,-1.227,4.2165;-2.811,-.0682,4.9781;-3.2875,.9338,5.0542;-1.745,.1278,4.7577;-2.9133,-.6958,6.372;-2.132,-.5748,8.7741;-3.1099,-.9111,9.1699;-1.7556,.1864,9.4877;-1.1941,-1.7937,8.8004;-1.6262,-2.5596,8.1303;-1.186,-2.2244,9.8223;.2338,-1.4788,8.3599;.6867,-.7525,9.0657;.1867,-.9694,7.3809;1.1521,-2.6985,8.2325;2.1256,-2.3753,7.814;.7203,-3.3963,7.4927;1.4041,-3.445,9.5424;1.8117,-2.7636,10.3125;.4727,-3.8798,9.9458;2.1268,-4.27,9.4048;-3.5859,-1.7343,6.5414;-2.3242,.0557,7.4183;-1.5965,.8194,7.119;-6.3388,.38,5.8716;-5.561,.8997,5.2903;-7.3106,.5045,5.3568;-6.0783,-.6939,5.8905;-6.3804,.9458,7.289;-6.5598,2.035,7.2428;-7.236,.4983,7.8332;-5.1057,.6754,8.0932;-4.8538,-.398,8.001;-5.299,.864,9.1675;-3.9104,1.5576,7.6762;-3.9764,2.3035,6.6864;-3.2925,1.8764,8.5558;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722654418179</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">0.002794548872 0.000501476244 0.033304133773 0.008515615554</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="132">-0.041628906 -0.000595537 0.000119257 0.000848477 0.001269321 0.001418645 0.002248905 0.002438298 0.002681218 0.002794379 0.004268743 0.006338810 0.006900590 0.007570573 0.009917756 0.011369326 0.011765654 0.013433016 0.016227918 0.017755409 0.019129453 0.019788648 0.021434780 0.022628422 0.024710146 0.026583706 0.027721721 0.030580566 0.033909379 0.036283485 0.036285402 0.037257917 0.043832676 0.046289695 0.047265635 0.049223962 0.050743858 0.051827476 0.052619250 0.052720177 0.053429013 0.058167325 0.059193541 0.062844065 0.063548043 0.069180031 0.069876642 0.071060679 0.073397692 0.076477115 0.076577723 0.080095107 0.080776506 0.081858224 0.089507680 0.090015783 0.092938915 0.098516439 0.101397637 0.109836279 0.112423265 0.115043076 0.117686552 0.121708577 0.128271479 0.129799972 0.136484797 0.140844876 0.144417172 0.147071837 0.148790930 0.150486021 0.155665047 0.158486045 0.166321434 0.172521280 0.174422740 0.183462971 0.185350917 0.197316012 0.205935928 0.210968053 0.217654782 0.227928911 0.233823512 0.247892793 0.258806228 0.265892795 0.282800698 0.308176639 0.318693117 0.330294074 0.367008407 0.423863944 0.437896100 0.473894691 0.528041865 0.601545441 0.602399869 0.632174828 0.652568851 0.692841677 0.706162647 0.759327072 0.771730273 0.773871054 0.776352208 0.787813935 0.789928492 0.803948121 0.810412129 0.822297948 0.835495932 0.848705855 0.851137213 0.856313425 0.868789864 0.872298250 0.896550581 0.900925835 0.906748098 0.914762720 0.919786118 0.928705130 0.954801360 0.978292543 0.986890377 0.992475233 1.023582002 1.045688004 1.383761832 1.532076046</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">169</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.27718054" y3="0.27315631" z3="1.91233069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.59055606" y3="-0.58518008" z3="1.78488233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.76384547" y3="1.01704734" z3="2.54591834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.43429071" y3="0.73096258" z3="0.91805133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59766261" y3="-0.17418604" z3="2.54009524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.13133606" y3="-0.82903534" z3="1.82387573">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24506697" y3="0.71083876" z3="2.69156191">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44677253" y3="-0.90978693" z3="3.87410478">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8618979" y3="-1.83830491" z3="3.72323296">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43778497" y3="-1.24326029" z3="4.22188905">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1913903" y3="-1.79639367" z3="8.80684227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23823833" y3="-1.48136418" z3="8.36815425">
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                        </atom>
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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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15859318" y3="-2.69864398" z3="8.2420048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1312192" y3="-2.37327" z3="7.82743798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72491692" y3="-3.39834183" z3="7.50084005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40511789" y3="-3.44657679" z3="9.55201522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a29" x3="0.47388395" y3="-3.8848508" z3="9.94875877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13058166" y3="-4.26936551" z3="9.41634397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58688619" y3="-1.73882972" z3="6.54311505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31829128" y3="0.04797932" z3="7.4167359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58999978" y3="0.81054549" z3="7.11591271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.33433967" y3="0.38054096" z3="5.86240097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.55720801" y3="0.8983509" z3="5.27894054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.30520288" y3="0.50813122" z3="5.34634141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.08201294" y3="-0.69339058" z3="5.88444686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3753635" y3="0.95031345" z3="7.27962566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5553702" y3="2.04030168" z3="7.23154859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23426195" y3="0.50666058" z3="7.82101327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10231922" y3="0.67745872" z3="8.08598343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.85436558" y3="-0.39721972" z3="7.99593657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29608865" y3="0.86939837" z3="9.16054212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90609288" y3="1.55714591" z3="7.66778416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96723393" y3="2.29946035" z3="6.67599968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28676222" y3="1.87495289" z3="8.54687629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2772,.2732,1.9123;-1.5906,-.5852,1.7849;-1.7638,1.017,2.5459;-2.4343,.731,.9181;-3.5977,-.1742,2.5401;-4.1313,-.829,1.8239;-4.2451,.7108,2.6916;-3.4468,-.9098,3.8741;-2.8619,-1.8383,3.7232;-4.4378,-1.2433,4.2219;-2.8059,-.0773,4.9774;-3.2797,.9259,5.053;-1.7395,.1159,4.7567;-2.9102,-.7032,6.3722;-2.131,-.5773,8.7755;-3.1086,-.9144,9.1674;-1.7564,.1863,9.4886;-1.1914,-1.7964,8.8068;-1.6212,-2.5635,8.1369;-1.1843,-2.2253,9.829;.2382,-1.4814,8.3682;.6907,-.7546,9.0747;.1914,-.9712,7.3895;1.1586,-2.6986,8.242;2.1312,-2.3733,7.8274;.7249,-3.3983,7.5008;1.4051,-3.4466,9.552;1.8078,-2.7662,10.3254;.4739,-3.8849,9.9488;2.1306,-4.2694,9.4163;-3.5869,-1.7388,6.5431;-2.3183,.048,7.4167;-1.59,.8105,7.1159;-6.3343,.3805,5.8624;-5.5572,.8984,5.2789;-7.3052,.5081,5.3463;-6.082,-.6934,5.8844;-6.3754,.9503,7.2796;-6.5554,2.0403,7.2315;-7.2343,.5067,7.821;-5.1023,.6775,8.086;-4.8544,-.3972,7.9959;-5.2961,.8694,9.1605;-3.9061,1.5571,7.6678;-3.9672,2.2995,6.676;-3.2868,1.875,8.5469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722673863345</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">0.002172362656 0.000391919289 0.034060206553 0.008510956073</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="132">-0.041631808 -0.000336796 0.000114996 0.000851435 0.001269476 0.001418579 0.002249176 0.002434378 0.002680797 0.002790985 0.004271310 0.006346082 0.006898581 0.007571347 0.009932912 0.011369743 0.011764391 0.013433807 0.016231829 0.017762617 0.019132959 0.019790913 0.021435241 0.022653519 0.024711672 0.026641115 0.027729387 0.030581772 0.033909226 0.036283437 0.036287610 0.037278535 0.043841337 0.046303327 0.047384938 0.049230549 0.050755788 0.051827190 0.052620075 0.052721080 0.053450756 0.058169746 0.059208375 0.062845279 0.063557934 0.069184742 0.069877641 0.071059529 0.073397034 0.076477787 0.076577398 0.080097518 0.080778188 0.081857892 0.089516879 0.090014920 0.092992639 0.098518958 0.101407787 0.109837400 0.112423629 0.115169312 0.117736193 0.121708872 0.128274084 0.129816422 0.136497656 0.140848306 0.144454518 0.147117492 0.148791058 0.150486934 0.155662930 0.158493931 0.166322285 0.172523024 0.174420977 0.183462521 0.185539892 0.197347491 0.205970602 0.210970450 0.217698464 0.227936018 0.233825421 0.247914498 0.258808612 0.265895983 0.283002190 0.308179175 0.318708574 0.330296170 0.367038505 0.423912642 0.437900135 0.473921806 0.528041856 0.601545788 0.602406191 0.632203269 0.652572844 0.692842372 0.706172333 0.759331465 0.771905641 0.773919243 0.776352431 0.787816310 0.789941787 0.803949124 0.810432549 0.822365985 0.835561294 0.848715510 0.851143401 0.856328676 0.868860213 0.872309943 0.896553603 0.900925771 0.906751433 0.914764564 0.919785973 0.928767115 0.955309781 0.978343571 0.986924286 0.992519573 1.023730333 1.045708218 1.383793619 1.532154430</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">170</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.2993283" y3="0.28980043" z3="1.91196699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.60636767" y3="-0.56124259" z3="1.77099586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.78761467" y3="1.03190962" z3="2.54853095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.46835092" y3="0.75566884" z3="0.92346391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.61050426" y3="-0.17450462" z3="2.5466919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.14359171" y3="-0.82982224" z3="1.83062182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.26514509" y3="0.70321572" z3="2.70909245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44170924" y3="-0.91625804" z3="3.87527342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85023072" y3="-1.83891088" z3="3.71437915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.42668337" y3="-1.26001243" z3="4.23034904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79834178" y3="-0.08327509" z3="4.97696141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.27141273" y3="0.92026706" z3="5.05174416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73217232" y3="0.10908844" z3="4.75454906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90201089" y3="-0.70676877" z3="6.37291732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12708994" y3="-0.57467814" z3="8.77649708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10630603" y3="-0.90953832" z3="9.16809078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75400812" y3="0.19140687" z3="9.48754022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18782637" y3="-1.79261644" z3="8.81476187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61733169" y3="-2.56327926" z3="8.14837442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18226883" y3="-2.21651012" z3="9.83950451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24146489" y3="-1.47942319" z3="8.37623778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69557753" y3="-0.75496107" z3="9.08343911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19640673" y3="-0.968788" z3="7.39766875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15754732" y3="-2.70044735" z3="8.24814838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13366268" y3="-2.37718055" z3="7.83739447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72659187" y3="-3.39406038" z3="7.50266881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39814339" y3="-3.45402987" z3="9.5560755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79804977" y3="-2.77644562" z3="10.33346823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.46381869" y3="-3.89246396" z3="9.94842527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12297136" y3="-4.27721823" z3="9.4204134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57938463" y3="-1.74191028" z3="6.54618172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31170599" y3="0.04689623" z3="7.41597826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58403461" y3="0.80956727" z3="7.1152662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.3304186" y3="0.37808535" z3="5.85451413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.54791274" y3="0.89021129" z3="5.27268214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.30009737" y3="0.50668566" z3="5.33690188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07653789" y3="-0.69725832" z3="5.87784859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37179373" y3="0.94924335" z3="7.26937011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54684889" y3="2.03913899" z3="7.21810926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22988982" y3="0.50732617" z3="7.81420897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09921352" y3="0.67777708" z3="8.07653029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84938527" y3="-0.39585921" z3="7.98671179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29377775" y3="0.87023063" z3="9.14943739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90226426" y3="1.55709472" z3="7.66080721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96192094" y3="2.29750709" z3="6.66702461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28472238" y3="1.87679834" z3="8.54006967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.2993,.2898,1.912;-1.6064,-.5612,1.771;-1.7876,1.0319,2.5485;-2.4684,.7557,.9235;-3.6105,-.1745,2.5467;-4.1436,-.8298,1.8306;-4.2651,.7032,2.7091;-3.4417,-.9163,3.8753;-2.8502,-1.8389,3.7144;-4.4267,-1.26,4.2303;-2.7983,-.0833,4.977;-3.2714,.9203,5.0517;-1.7322,.1091,4.7545;-2.902,-.7068,6.3729;-2.1271,-.5747,8.7765;-3.1063,-.9095,9.1681;-1.754,.1914,9.4875;-1.1878,-1.7926,8.8148;-1.6173,-2.5633,8.1484;-1.1823,-2.2165,9.8395;.2415,-1.4794,8.3762;.6956,-.755,9.0834;.1964,-.9688,7.3977;1.1575,-2.7004,8.2481;2.1337,-2.3772,7.8374;.7266,-3.3941,7.5027;1.3981,-3.454,9.5561;1.798,-2.7764,10.3335;.4638,-3.8925,9.9484;2.123,-4.2772,9.4204;-3.5794,-1.7419,6.5462;-2.3117,.0469,7.416;-1.584,.8096,7.1153;-6.3304,.3781,5.8545;-5.5479,.8902,5.2727;-7.3001,.5067,5.3369;-6.0765,-.6973,5.8778;-6.3718,.9492,7.2694;-6.5468,2.0391,7.2181;-7.2299,.5073,7.8142;-5.0992,.6778,8.0765;-4.8494,-.3959,7.9867;-5.2938,.8702,9.1494;-3.9023,1.5571,7.6608;-3.9619,2.2975,6.667;-3.2847,1.8768,8.5401;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722690917071</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">0.001621764910 0.000370184926 0.033197349784 0.008512004531</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="132">-0.041643065 -0.000303343 0.000114494 0.000850363 0.001270012 0.001422367 0.002249779 0.002434792 0.002682202 0.002796818 0.004296539 0.006358798 0.006897074 0.007585479 0.009947198 0.011367813 0.011763023 0.013438633 0.016236829 0.017766300 0.019141905 0.019795072 0.021433568 0.022674637 0.024711452 0.026701166 0.027733953 0.030582503 0.033909194 0.036283471 0.036287837 0.037296464 0.043851424 0.046312008 0.047523872 0.049233717 0.050763173 0.051826875 0.052619696 0.052726067 0.053457980 0.058173500 0.059210786 0.062845973 0.063572906 0.069187029 0.069877108 0.071059360 0.073396463 0.076477843 0.076576655 0.080099324 0.080780497 0.081856909 0.089521588 0.090023850 0.093024928 0.098522244 0.101432087 0.109836954 0.112423964 0.115287945 0.117782257 0.121710069 0.128278087 0.129859745 0.136500850 0.140850842 0.144492368 0.147139238 0.148791942 0.150488006 0.155661575 0.158493595 0.166323438 0.172523632 0.174419658 0.183466623 0.185690565 0.197360840 0.205997625 0.210991563 0.217697140 0.227954378 0.233832158 0.247936395 0.258809551 0.265894768 0.283240299 0.308192889 0.318719168 0.330299982 0.367039993 0.423933863 0.437927033 0.473928887 0.528042615 0.601553424 0.602408289 0.632202973 0.652573920 0.692842550 0.706212970 0.759334950 0.771963719 0.773954518 0.776353170 0.787816504 0.789962837 0.803950011 0.810434929 0.822371377 0.835584812 0.848721679 0.851148726 0.856335514 0.868914181 0.872310097 0.896590474 0.900940620 0.906757809 0.914764503 0.919830136 0.928788620 0.955523885 0.978362443 0.986932237 0.992605110 1.023958624 1.045760535 1.383863235 1.532179561</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">171</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.3202846" y3="0.30635733" z3="1.91236221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.61908361" y3="-0.53588309" z3="1.76036966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.81239784" y3="1.0495613" z3="2.55073435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.50154827" y3="0.77725235" z3="0.92826144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.62147414" y3="-0.17696791" z3="2.55291507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.15155975" y3="-0.83426749" z3="1.83660545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.28518201" y3="0.69194934" z3="2.72489798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4351668" y3="-0.92371119" z3="3.87622022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83547947" y3="-1.83930391" z3="3.70596493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41353033" y3="-1.27926104" z3="4.23723904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79275766" y3="-0.08898087" z3="4.97689694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26697838" y3="0.91393139" z3="5.04970296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72713064" y3="0.10449995" z3="4.75390796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8957486" y3="-0.70956463" z3="6.37456354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1215301" y3="-0.5672928" z3="8.77918281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10155031" y3="-0.89919364" z3="9.17205518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74784835" y3="0.20123551" z3="9.4873934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18457181" y3="-1.78828684" z3="8.82152612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61467275" y3="-2.55794667" z3="8.15486092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18132109" y3="-2.21139086" z3="9.84582979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24647564" y3="-1.47936081" z3="8.38564654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70283817" y3="-0.7586996" z3="9.09524813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20349959" y3="-0.96478652" z3="7.40924076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15856901" y3="-2.70232395" z3="8.25444262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13630058" y3="-2.38050261" z3="7.84790449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72480848" y3="-3.39150805" z3="7.50454601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39234081" y3="-3.46362275" z3="9.55936679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79129375" y3="-2.79224414" z3="10.34282025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.45594903" y3="-3.90223645" z3="9.94415011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11554663" y3="-4.28849318" z3="9.42098669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57289078" y3="-1.74435942" z3="6.55065321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30394669" y3="0.0468775" z3="7.414779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.57798785" y3="0.81059042" z3="7.11115728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.32479291" y3="0.37370039" z3="5.8451207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.54434993" y3="0.88590655" z3="5.26154435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.29400126" y3="0.50361114" z3="5.32598861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07736943" y3="-0.70097107" z3="5.87136471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.36734735" y3="0.94927843" z3="7.26059568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54630235" y3="2.03920582" z3="7.20818171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22778843" y3="0.50913049" z3="7.80233075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09577427" y3="0.67822896" z3="8.07028784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.846115" y3="-0.39626982" z3="7.98259712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29235683" y3="0.87314222" z3="9.14392596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90044171" y3="1.55870005" z3="7.65343712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95775036" y3="2.29531283" z3="6.65780346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28255881" y3="1.87941358" z3="8.53227838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3203,.3064,1.9124;-1.6191,-.5359,1.7604;-1.8124,1.0496,2.5507;-2.5015,.7773,.9283;-3.6215,-.177,2.5529;-4.1516,-.8343,1.8366;-4.2852,.6919,2.7249;-3.4352,-.9237,3.8762;-2.8355,-1.8393,3.706;-4.4135,-1.2793,4.2372;-2.7928,-.089,4.9769;-3.267,.9139,5.0497;-1.7271,.1045,4.7539;-2.8957,-.7096,6.3746;-2.1215,-.5673,8.7792;-3.1016,-.8992,9.1721;-1.7478,.2012,9.4874;-1.1846,-1.7883,8.8215;-1.6147,-2.5579,8.1549;-1.1813,-2.2114,9.8458;.2465,-1.4794,8.3856;.7028,-.7587,9.0952;.2035,-.9648,7.4092;1.1586,-2.7023,8.2544;2.1363,-2.3805,7.8479;.7248,-3.3915,7.5045;1.3923,-3.4636,9.5594;1.7913,-2.7922,10.3428;.4559,-3.9022,9.9442;2.1155,-4.2885,9.421;-3.5729,-1.7444,6.5507;-2.3039,.0469,7.4148;-1.578,.8106,7.1112;-6.3248,.3737,5.8451;-5.5443,.8859,5.2615;-7.294,.5036,5.326;-6.0774,-.701,5.8714;-6.3673,.9493,7.2606;-6.5463,2.0392,7.2082;-7.2278,.5091,7.8023;-5.0958,.6782,8.0703;-4.8461,-.3963,7.9826;-5.2924,.8731,9.1439;-3.9004,1.5587,7.6534;-3.9578,2.2953,6.6578;-3.2826,1.8794,8.5323;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722703301409</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">0.001884962048 0.000368830242 0.035192425836 0.008509762004</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="132">-0.041697621 -0.000388795 0.000114750 0.000859580 0.001274049 0.001433828 0.002256650 0.002433715 0.002682565 0.002806364 0.004339212 0.006394377 0.006896779 0.007607499 0.009987058 0.011365892 0.011767652 0.013442510 0.016241351 0.017771425 0.019152977 0.019802014 0.021431361 0.022702782 0.024711178 0.026781917 0.027736935 0.030585144 0.033909085 0.036283635 0.036288150 0.037305259 0.043859190 0.046321185 0.047638021 0.049243349 0.050769302 0.051826314 0.052620285 0.052731118 0.053473346 0.058173251 0.059210714 0.062847229 0.063587539 0.069187036 0.069876300 0.071059254 0.073400438 0.076478905 0.076576101 0.080102031 0.080789562 0.081856551 0.089523061 0.090053731 0.093043240 0.098526830 0.101457706 0.109837002 0.112425955 0.115418607 0.117826317 0.121715240 0.128289685 0.129900193 0.136503696 0.140861769 0.144562016 0.147144093 0.148819900 0.150488127 0.155658167 0.158498346 0.166322902 0.172528420 0.174418615 0.183484901 0.185804238 0.197367689 0.206050922 0.211024955 0.217708400 0.227978995 0.233837811 0.247944704 0.258809936 0.265896124 0.283553615 0.308205823 0.318720166 0.330305015 0.367044744 0.423933865 0.437963221 0.473934467 0.528042471 0.601553178 0.602409580 0.632203314 0.652573992 0.692864645 0.706237096 0.759339518 0.772007001 0.773964803 0.776353652 0.787816634 0.789990047 0.803950736 0.810451287 0.822372078 0.835591680 0.848726006 0.851148832 0.856336421 0.868959228 0.872323672 0.896623527 0.900940281 0.906778643 0.914771206 0.919873341 0.928814036 0.955578431 0.978370600 0.986935171 0.992710014 1.024278837 1.045836744 1.383895678 1.532241841</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">172</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.34252556" y3="0.32253281" z3="1.91126533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63375851" y3="-0.51150011" z3="1.74850562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.83717977" y3="1.06725464" z3="2.55033803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.5367407" y3="0.79767388" z3="0.93171851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.63350957" y3="-0.17805696" z3="2.55969633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16291443" y3="-0.83785301" z3="1.84472166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.30496332" y3="0.68303974" z3="2.74129673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42803087" y3="-0.92843952" z3="3.87815369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82148249" y3="-1.83786966" z3="3.69877284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39981631" y3="-1.29465095" z3="4.24697226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78327363" y3="-0.09172333" z3="4.97667731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25750233" y3="0.91152862" z3="5.04876856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71762137" y3="0.10154891" z3="4.75215386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88575334" y3="-0.71001014" z3="6.37524969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11809886" y3="-0.56387746" z3="8.78006722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09867163" y3="-0.89380482" z3="9.17093594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74460708" y3="0.2058707" z3="9.48695032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18258917" y3="-1.78418943" z3="8.8281468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61339656" y3="-2.55716789" z3="8.16523671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18045266" y3="-2.20197417" z3="9.85564488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24923168" y3="-1.47883246" z3="8.39015191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70888822" y3="-0.75890957" z3="9.09932581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20781926" y3="-0.96586015" z3="7.41235552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15674345" y3="-2.7055988" z3="8.25922108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13769677" y3="-2.38687278" z3="7.85634686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72380463" y3="-3.39150634" z3="7.50688029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38205959" y3="-3.47052997" z3="9.56329104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77842" y3="-2.80087029" z3="10.34928199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4419984" y3="-3.9074516" z3="9.94385485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10379645" y3="-4.29582044" z3="9.42807477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56210716" y3="-1.74544604" z3="6.55264392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29789425" y3="0.04890405" z3="7.41518022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.57266268" y3="0.8130347" z3="7.11296148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.32005722" y3="0.36900494" z3="5.83899097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.53458514" y3="0.87634012" z3="5.25667324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.2880756" y3="0.4987622" z3="5.3185536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0697758" y3="-0.70726287" z3="5.86702729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.36322735" y3="0.94544003" z3="7.25112896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5382109" y3="2.03579404" z3="7.1948901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22239307" y3="0.50581813" z3="7.79569139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09192445" y3="0.67811365" z3="8.06183457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83992401" y3="-0.39491293" z3="7.97499059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28915785" y3="0.87318693" z3="9.13328985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89667235" y3="1.55960592" z3="7.64733354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95337988" y3="2.29472879" z3="6.64994263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28149138" y3="1.88326515" z3="8.52669952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3425,.3225,1.9113;-1.6338,-.5115,1.7485;-1.8372,1.0673,2.5503;-2.5367,.7977,.9317;-3.6335,-.1781,2.5597;-4.1629,-.8379,1.8447;-4.305,.683,2.7413;-3.428,-.9284,3.8782;-2.8215,-1.8379,3.6988;-4.3998,-1.2947,4.247;-2.7833,-.0917,4.9767;-3.2575,.9115,5.0488;-1.7176,.1015,4.7522;-2.8858,-.71,6.3752;-2.1181,-.5639,8.7801;-3.0987,-.8938,9.1709;-1.7446,.2059,9.487;-1.1826,-1.7842,8.8281;-1.6134,-2.5572,8.1652;-1.1805,-2.202,9.8556;.2492,-1.4788,8.3902;.7089,-.7589,9.0993;.2078,-.9659,7.4124;1.1567,-2.7056,8.2592;2.1377,-2.3869,7.8563;.7238,-3.3915,7.5069;1.3821,-3.4705,9.5633;1.7784,-2.8009,10.3493;.442,-3.9075,9.9439;2.1038,-4.2958,9.4281;-3.5621,-1.7454,6.5526;-2.2979,.0489,7.4152;-1.5727,.813,7.113;-6.3201,.369,5.839;-5.5346,.8763,5.2567;-7.2881,.4988,5.3186;-6.0698,-.7073,5.867;-6.3632,.9454,7.2511;-6.5382,2.0358,7.1949;-7.2224,.5058,7.7957;-5.0919,.6781,8.0618;-4.8399,-.3949,7.975;-5.2892,.8732,9.1333;-3.8967,1.5596,7.6473;-3.9534,2.2947,6.6499;-3.2815,1.8833,8.5267;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722711669978</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">0.002397395356 0.000436091716 0.034311262067 0.008516774352</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="132">-0.041702518 -0.000533373 0.000115323 0.000861115 0.001275811 0.001439531 0.002267481 0.002444825 0.002683441 0.002841486 0.004426509 0.006424076 0.006895976 0.007669568 0.010017692 0.011363612 0.011769924 0.013455182 0.016244489 0.017782901 0.019197551 0.019809004 0.021430449 0.022732882 0.024715736 0.026852039 0.027735251 0.030592035 0.033908914 0.036283657 0.036294187 0.037307519 0.043862213 0.046324514 0.047746937 0.049251097 0.050769563 0.051826687 0.052622085 0.052741178 0.053474143 0.058176514 0.059209786 0.062852715 0.063601196 0.069187111 0.069878111 0.071059442 0.073408585 0.076479390 0.076577220 0.080106088 0.080808472 0.081858268 0.089522363 0.090094161 0.093051600 0.098533895 0.101505108 0.109835964 0.112426889 0.115534163 0.117848994 0.121730956 0.128314250 0.130007982 0.136507782 0.140872702 0.144657058 0.147148228 0.148853108 0.150488479 0.155655589 0.158547882 0.166322080 0.172535964 0.174419849 0.183510607 0.185894722 0.197373028 0.206098024 0.211058874 0.217706285 0.228004858 0.233862133 0.247945457 0.258811009 0.265902802 0.283765323 0.308264343 0.318717219 0.330322956 0.367044583 0.423940994 0.437971494 0.473946393 0.528042507 0.601564439 0.602412734 0.632210167 0.652574241 0.692873374 0.706257965 0.759339559 0.772009421 0.773965155 0.776354713 0.787817351 0.790013731 0.803950776 0.810460411 0.822371999 0.835591892 0.848729164 0.851162635 0.856336452 0.868984806 0.872363903 0.896625287 0.900954263 0.906837668 0.914777879 0.919972688 0.928877538 0.955607724 0.978379954 0.986945672 0.992868647 1.024752358 1.046106840 1.383939524 1.532270845</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">173</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.36467614" y3="0.33893692" z3="1.91056324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64707962" y3="-0.48528113" z3="1.73753441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.86452214" y3="1.08520448" z3="2.55122091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.57105196" y3="0.81792589" z3="0.93545851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.64484822" y3="-0.18118867" z3="2.56428817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16988482" y3="-0.84402166" z3="1.84945425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.32611286" y3="0.67021522" z3="2.75438531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42190888" y3="-0.93486314" z3="3.87780034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80636768" y3="-1.83650732" z3="3.69000701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38642857" y3="-1.31347043" z3="4.25213467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77986312" y3="-0.09555471" z3="4.97531154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25681064" y3="0.90609399" z3="5.04598081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71530492" y3="0.10092253" z3="4.75056966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88074314" y3="-0.71173003" z3="6.37532936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11240308" y3="-0.55653633" z3="8.78132696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09452726" y3="-0.88243159" z3="9.17610794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73661039" y3="0.21530011" z3="9.48526956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18032583" y3="-1.78099406" z3="8.83192026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6114429" y3="-2.55183797" z3="8.16745376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1822585" y3="-2.19978999" z3="9.85779203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25288012" y3="-1.47952996" z3="8.40016848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71148585" y3="-0.76421024" z3="9.11269825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21488336" y3="-0.9619995" z3="7.42528965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1571573" y3="-2.70843112" z3="8.26725786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13978321" y3="-2.39128818" z3="7.86928888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7238695" y3="-3.38928596" z3="7.51017367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37724797" y3="-3.47924869" z3="9.56903852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77397685" y3="-2.81527819" z3="10.36017993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4356002" y3="-3.91534455" z3="9.94349209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09684689" y3="-4.30805637" z3="9.43005337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55628739" y3="-1.74712497" z3="6.55548168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29145688" y3="0.05008266" z3="7.41292442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56682841" y3="0.81440628" z3="7.10746613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.31143224" y3="0.36390463" z3="5.82991202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.52798844" y3="0.87154615" z3="5.24675372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27883354" y3="0.49392162" z3="5.30724719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.06638401" y3="-0.71073418" z3="5.86088686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3574766" y3="0.94607047" z3="7.24286903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53537448" y3="2.03540665" z3="7.18537781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21943889" y3="0.50894232" z3="7.78513218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08813161" y3="0.6784954" z3="8.05714529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83584241" y3="-0.39566591" z3="7.97335003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28904464" y3="0.87653101" z3="9.12963718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89301343" y3="1.55976671" z3="7.64167211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94868078" y3="2.29281726" z3="6.64329717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27831563" y3="1.88437079" z3="8.52118608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3647,.3389,1.9106;-1.6471,-.4853,1.7375;-1.8645,1.0852,2.5512;-2.5711,.8179,.9355;-3.6448,-.1812,2.5643;-4.1699,-.844,1.8495;-4.3261,.6702,2.7544;-3.4219,-.9349,3.8778;-2.8064,-1.8365,3.69;-4.3864,-1.3135,4.2521;-2.7799,-.0956,4.9753;-3.2568,.9061,5.046;-1.7153,.1009,4.7506;-2.8807,-.7117,6.3753;-2.1124,-.5565,8.7813;-3.0945,-.8824,9.1761;-1.7366,.2153,9.4853;-1.1803,-1.781,8.8319;-1.6114,-2.5518,8.1675;-1.1823,-2.1998,9.8578;.2529,-1.4795,8.4002;.7115,-.7642,9.1127;.2149,-.962,7.4253;1.1572,-2.7084,8.2673;2.1398,-2.3913,7.8693;.7239,-3.3893,7.5102;1.3772,-3.4792,9.569;1.774,-2.8153,10.3602;.4356,-3.9153,9.9435;2.0968,-4.3081,9.4301;-3.5563,-1.7471,6.5555;-2.2915,.0501,7.4129;-1.5668,.8144,7.1075;-6.3114,.3639,5.8299;-5.528,.8715,5.2468;-7.2788,.4939,5.3072;-6.0664,-.7107,5.8609;-6.3575,.9461,7.2429;-6.5354,2.0354,7.1854;-7.2194,.5089,7.7851;-5.0881,.6785,8.0571;-4.8358,-.3957,7.9734;-5.289,.8765,9.1296;-3.893,1.5598,7.6417;-3.9487,2.2928,6.6433;-3.2783,1.8844,8.5212;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722718710449</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">0.002669704764 0.000494382627 0.035194474627 0.008512549705</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="132">-0.041737750 -0.000622806 0.000117601 0.000869595 0.001292358 0.001440154 0.002291920 0.002448708 0.002683233 0.002870331 0.004504120 0.006456264 0.006896849 0.007711363 0.010065850 0.011361712 0.011784730 0.013460585 0.016250651 0.017804440 0.019240014 0.019813624 0.021431180 0.022758208 0.024731356 0.026910849 0.027738385 0.030604128 0.033908965 0.036283327 0.036308726 0.037308036 0.043862402 0.046327224 0.047795651 0.049264552 0.050769707 0.051826762 0.052626035 0.052750134 0.053473763 0.058174535 0.059213795 0.062862715 0.063608117 0.069187293 0.069879308 0.071058983 0.073435296 0.076488777 0.076578026 0.080116178 0.080843926 0.081859638 0.089521489 0.090150503 0.093054272 0.098542350 0.101551828 0.109836735 0.112428612 0.115590245 0.117870227 0.121743234 0.128344987 0.130089694 0.136512403 0.140884071 0.144821742 0.147149608 0.148948071 0.150489303 0.155667901 0.158646774 0.166321632 0.172553288 0.174426860 0.183562548 0.185967020 0.197381222 0.206194624 0.211120417 0.217708916 0.228038282 0.233863840 0.247947980 0.258809610 0.265914559 0.284059085 0.308319144 0.318709569 0.330345673 0.367050260 0.423983344 0.437989858 0.474043953 0.528044569 0.601581319 0.602423015 0.632216181 0.652580407 0.692925306 0.706287569 0.759340087 0.772012015 0.773965545 0.776355085 0.787817781 0.790034693 0.803950992 0.810522390 0.822373197 0.835592772 0.848729334 0.851162653 0.856340811 0.869000785 0.872429859 0.896632424 0.900953215 0.906949130 0.914804411 0.920077960 0.928978812 0.955606712 0.978384590 0.986972414 0.993003510 1.025333949 1.046386468 1.383953956 1.532282637</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">174</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38719852" y3="0.35674286" z3="1.91115923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65994308" y3="-0.45698193" z3="1.72931841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.89293668" y3="1.10639974" z3="2.55299797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60624643" y3="0.83827105" z3="0.940087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65618567" y3="-0.18369841" z3="2.57006881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.17749075" y3="-0.84988226" z3="1.85527581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34706165" y3="0.65779013" z3="2.76901298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41434113" y3="-0.94054866" z3="3.87835084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79088433" y3="-1.83490868" z3="3.68141733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37177197" y3="-1.33099324" z3="4.25928832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77183377" y3="-0.09867552" z3="4.97450913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24974236" y3="0.90310054" z3="5.04459127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70715319" y3="0.09884993" z3="4.74893848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87255224" y3="-0.71248146" z3="6.37534214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11042722" y3="-0.55407622" z3="8.78130685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09208202" y3="-0.87881245" z3="9.17247013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73548137" y3="0.21755579" z3="9.4846412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18015172" y3="-1.77792996" z3="8.83625949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61248866" y3="-2.55056223" z3="8.17377437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18325183" y3="-2.19285082" z3="9.86486672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25495188" y3="-1.48050917" z3="8.40246848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71762888" y3="-0.76381005" z3="9.11403599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21980386" y3="-0.96615881" z3="7.42507837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15562254" y3="-2.71224571" z3="8.27273211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14126506" y3="-2.39823938" z3="7.8771833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72286784" y3="-3.39274548" z3="7.51494347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36724568" y3="-3.48408681" z3="9.57497558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76060691" y3="-2.82017191" z3="10.36709535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42193168" y3="-3.9177308" z3="9.94643843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08606187" y3="-4.31164336" z3="9.44191618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54669524" y3="-1.74855358" z3="6.55677587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28733739" y3="0.05221094" z3="7.41294393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5622642" y3="0.81570492" z3="7.10838831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.30594013" y3="0.36065281" z3="5.82504446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51903123" y3="0.86515524" z3="5.24215733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27255788" y3="0.49007046" z3="5.30176457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05827615" y3="-0.71631125" z3="5.85814595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35173378" y3="0.94257708" z3="7.23505096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52726741" y3="2.03327493" z3="7.17433725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21261153" y3="0.50513895" z3="7.77802766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0823516" y3="0.67868427" z3="8.05023789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83009307" y3="-0.3946715" z3="7.96774096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28208087" y3="0.87671137" z3="9.12077728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88722794" y3="1.56042703" z3="7.63536989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9421467" y3="2.29187951" z3="6.63518667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27511527" y3="1.88853835" z3="8.51539552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3872,.3567,1.9112;-1.6599,-.457,1.7293;-1.8929,1.1064,2.553;-2.6062,.8383,.9401;-3.6562,-.1837,2.5701;-4.1775,-.8499,1.8553;-4.3471,.6578,2.769;-3.4143,-.9405,3.8784;-2.7909,-1.8349,3.6814;-4.3718,-1.331,4.2593;-2.7718,-.0987,4.9745;-3.2497,.9031,5.0446;-1.7072,.0988,4.7489;-2.8726,-.7125,6.3753;-2.1104,-.5541,8.7813;-3.0921,-.8788,9.1725;-1.7355,.2176,9.4846;-1.1802,-1.7779,8.8363;-1.6125,-2.5506,8.1738;-1.1833,-2.1929,9.8649;.255,-1.4805,8.4025;.7176,-.7638,9.114;.2198,-.9662,7.4251;1.1556,-2.7122,8.2727;2.1413,-2.3982,7.8772;.7229,-3.3927,7.5149;1.3672,-3.4841,9.575;1.7606,-2.8202,10.3671;.4219,-3.9177,9.9464;2.0861,-4.3116,9.4419;-3.5467,-1.7486,6.5568;-2.2873,.0522,7.4129;-1.5623,.8157,7.1084;-6.3059,.3607,5.825;-5.519,.8652,5.2422;-7.2726,.4901,5.3018;-6.0583,-.7163,5.8581;-6.3517,.9426,7.2351;-6.5273,2.0333,7.1743;-7.2126,.5051,7.778;-5.0824,.6787,8.0502;-4.8301,-.3947,7.9677;-5.2821,.8767,9.1208;-3.8872,1.5604,7.6354;-3.9421,2.2919,6.6352;-3.2751,1.8885,8.5154;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722724411683</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">0.002735941512 0.000514517420 0.037108428456 0.008511775356</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="132">-0.041738417 -0.000641330 0.000122493 0.000872586 0.001303085 0.001447221 0.002299559 0.002449492 0.002683182 0.002882861 0.004550874 0.006467568 0.006897889 0.007759087 0.010085494 0.011359693 0.011802703 0.013466233 0.016269432 0.017831488 0.019323129 0.019817883 0.021443995 0.022773975 0.024753775 0.026940428 0.027762798 0.030627974 0.033909280 0.036283314 0.036344509 0.037307968 0.043863695 0.046327202 0.047811674 0.049271549 0.050781766 0.051827711 0.052629256 0.052759749 0.053477184 0.058173463 0.059228764 0.062881350 0.063608896 0.069188351 0.069879857 0.071060101 0.073460030 0.076506476 0.076582105 0.080127713 0.080892268 0.081859719 0.089520615 0.090181740 0.093055234 0.098550215 0.101598876 0.109835989 0.112428883 0.115607906 0.117879975 0.121764518 0.128376415 0.130196373 0.136519539 0.140883698 0.144985013 0.147157395 0.149025575 0.150489546 0.155679498 0.158799928 0.166320534 0.172588806 0.174436659 0.183602906 0.185991872 0.197391298 0.206278405 0.211167090 0.217705519 0.228063142 0.233865784 0.247938957 0.258809142 0.265933134 0.284171060 0.308393437 0.318709399 0.330390621 0.367063823 0.424066066 0.437990040 0.474147140 0.528055303 0.601628259 0.602442479 0.632235728 0.652584997 0.692943751 0.706292870 0.759347599 0.772059916 0.773965571 0.776355210 0.787817890 0.790046065 0.803951364 0.810586858 0.822374168 0.835593267 0.848729274 0.851187930 0.856341181 0.869000910 0.872494932 0.896640197 0.900969849 0.907075569 0.914813971 0.920213717 0.929205933 0.955606447 0.978383365 0.986995700 0.993115115 1.025960218 1.046873591 1.383959064 1.532284125</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">175</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41093607" y3="0.37392569" z3="1.90904047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.67531846" y3="-0.43022767" z3="1.71577233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.92033914" y3="1.12504133" z3="2.55211792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.64335486" y3="0.85932851" z3="0.94277933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66863063" y3="-0.18547083" z3="2.57487976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.1875346" y3="-0.8545059" z3="1.86075628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.36849486" y3="0.64659115" z3="2.78383171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40772719" y3="-0.94581685" z3="3.87756714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77602699" y3="-1.83249748" z3="3.67131544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35756795" y3="-1.34849626" z3="4.26505439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7661816" y3="-0.10218776" z3="4.97267406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24497049" y3="0.89895513" z3="5.04193389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70196317" y3="0.09651055" z3="4.7473762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86711641" y3="-0.714516" z3="6.37426661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10573735" y3="-0.55040483" z3="8.78131301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08968197" y3="-0.87048056" z3="9.17737573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72668007" y3="0.22321134" z3="9.48229146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1784294" y3="-1.77771186" z3="8.83784472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60980761" y3="-2.54928402" z3="8.17473756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18517765" y3="-2.19283516" z3="9.86552472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25734009" y3="-1.48230001" z3="8.41004279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71546616" y3="-0.76849336" z3="9.12354551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22503389" y3="-0.96592431" z3="7.4340922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15631103" y3="-2.71568904" z3="8.28168814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14316558" y3="-2.40309243" z3="7.89074388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72489597" y3="-3.39364525" z3="7.52118319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36302585" y3="-3.48882759" z3="9.58418533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75722442" y3="-2.82725084" z3="10.37865765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41690814" y3="-3.92109561" z3="9.95121011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0795955" y3="-4.32130921" z3="9.4495583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54109571" y3="-1.75034044" z3="6.55728121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28236423" y3="0.05237" z3="7.41086453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55659144" y3="0.81512537" z3="7.10464468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29710475" y3="0.3562133" z3="5.81651692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51075222" y3="0.86011871" z3="5.23376372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26293867" y3="0.48538927" z3="5.29101064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0530935" y3="-0.71844678" z3="5.85198352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34618282" y3="0.94419739" z3="7.22642142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52144368" y3="2.03318125" z3="7.16366238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20953463" y3="0.5100389" z3="7.76943564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07945781" y3="0.67944796" z3="8.0452027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82583014" y3="-0.39461446" z3="7.96579508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28428236" y3="0.88015919" z3="9.11621318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88209559" y3="1.55861674" z3="7.63057132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93666288" y3="2.28951549" z3="6.62985843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27182855" y3="1.88798346" z3="8.51130303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4109,.3739,1.909;-1.6753,-.4302,1.7158;-1.9203,1.125,2.5521;-2.6434,.8593,.9428;-3.6686,-.1855,2.5749;-4.1875,-.8545,1.8608;-4.3685,.6466,2.7838;-3.4077,-.9458,3.8776;-2.776,-1.8325,3.6713;-4.3576,-1.3485,4.2651;-2.7662,-.1022,4.9727;-3.245,.899,5.0419;-1.702,.0965,4.7474;-2.8671,-.7145,6.3743;-2.1057,-.5504,8.7813;-3.0897,-.8705,9.1774;-1.7267,.2232,9.4823;-1.1784,-1.7777,8.8378;-1.6098,-2.5493,8.1747;-1.1852,-2.1928,9.8655;.2573,-1.4823,8.41;.7155,-.7685,9.1235;.225,-.9659,7.4341;1.1563,-2.7157,8.2817;2.1432,-2.4031,7.8907;.7249,-3.3936,7.5212;1.363,-3.4888,9.5842;1.7572,-2.8273,10.3787;.4169,-3.9211,9.9512;2.0796,-4.3213,9.4496;-3.5411,-1.7503,6.5573;-2.2824,.0524,7.4109;-1.5566,.8151,7.1046;-6.2971,.3562,5.8165;-5.5108,.8601,5.2338;-7.2629,.4854,5.291;-6.0531,-.7184,5.852;-6.3462,.9442,7.2264;-6.5214,2.0332,7.1637;-7.2095,.51,7.7694;-5.0795,.6794,8.0452;-4.8258,-.3946,7.9658;-5.2843,.8802,9.1162;-3.8821,1.5586,7.6306;-3.9367,2.2895,6.6299;-3.2718,1.888,8.5113;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722728472190</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">0.002633938014 0.000536124598 0.033839052219 0.008514671308</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="132">-0.041750836 -0.000672768 0.000125261 0.000881382 0.001318361 0.001476714 0.002310345 0.002452660 0.002694246 0.002882759 0.004554455 0.006469063 0.006898131 0.007767688 0.010096409 0.011358461 0.011840374 0.013470116 0.016301092 0.017858214 0.019369991 0.019818269 0.021459188 0.022783326 0.024785840 0.026943646 0.027801838 0.030659024 0.033910277 0.036283087 0.036394833 0.037307927 0.043873344 0.046327525 0.047811629 0.049276644 0.050828893 0.051827010 0.052634940 0.052763930 0.053498247 0.058187169 0.059247303 0.062906849 0.063608258 0.069188359 0.069878982 0.071061553 0.073479782 0.076544461 0.076595999 0.080143450 0.080950870 0.081857157 0.089524571 0.090206254 0.093058528 0.098553757 0.101623400 0.109839469 0.112429067 0.115607065 0.117889537 0.121781743 0.128401815 0.130240449 0.136533014 0.140885876 0.145164195 0.147172694 0.149119706 0.150491166 0.155705916 0.158923957 0.166319336 0.172615620 0.174448251 0.183654235 0.186010090 0.197400856 0.206367510 0.211212398 0.217771241 0.228074709 0.233884851 0.247935291 0.258823392 0.265950925 0.284250857 0.308427030 0.318710612 0.330422443 0.367131381 0.424179810 0.437992334 0.474312680 0.528076987 0.601657317 0.602475325 0.632244144 0.652589038 0.692965541 0.706296239 0.759359510 0.772189377 0.773977750 0.776355276 0.787819969 0.790048958 0.803952699 0.810726535 0.822375789 0.835601197 0.848728960 0.851190901 0.856340593 0.869006005 0.872533018 0.896653517 0.900968474 0.907216867 0.914847939 0.920327435 0.929499924 0.955613645 0.978388642 0.987023816 0.993201802 1.026518593 1.047234592 1.383959146 1.532284773</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">176</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43400293" y3="0.39294862" z3="1.91032442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68811478" y3="-0.39886269" z3="1.70955211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.95248262" y3="1.14708838" z3="2.55606181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67719391" y3="0.88051333" z3="0.94837515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67969748" y3="-0.18849029" z3="2.57768565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19154364" y3="-0.86075247" z3="1.8621493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.3900392" y3="0.6319222" z3="2.79410255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40165953" y3="-0.95159017" z3="3.87471807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76147441" y3="-1.82978909" z3="3.65966793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34361847" y3="-1.3667292" z3="4.26723617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76259103" y3="-0.10556401" z3="4.96962138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2440917" y3="0.89435083" z3="5.0386974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69899804" y3="0.09664507" z3="4.74463363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86293342" y3="-0.71611269" z3="6.37199554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10516458" y3="-0.54886963" z3="8.77954146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08777237" y3="-0.86910281" z3="9.17125617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72898457" y3="0.22392993" z3="9.48004963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17961156" y3="-1.77638082" z3="8.84023135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61222673" y3="-2.54847457" z3="8.17687956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18947462" y3="-2.19031454" z3="9.86871219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25865406" y3="-1.48516477" z3="8.41392919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72104541" y3="-0.76928812" z3="9.1274054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23046845" y3="-0.97118055" z3="7.43641088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1560275" y3="-2.72018164" z3="8.29029466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14519849" y3="-2.40984537" z3="7.90108424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72585472" y3="-3.3992961" z3="7.52977865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35772462" y3="-3.49221475" z3="9.59413959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74849478" y3="-2.82982418" z3="10.38879886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.40857106" y3="-3.92217179" z3="9.96019242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07468687" y3="-4.32205017" z3="9.46538834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53642107" y3="-1.75163606" z3="6.55646743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27987733" y3="0.05322475" z3="7.40848966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55199303" y3="0.81344155" z3="7.10159589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29039094" y3="0.35499241" z3="5.81263743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50265094" y3="0.85692149" z3="5.2293701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25573451" y3="0.4834962" z3="5.28667043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04452274" y3="-0.72238967" z3="5.85058449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33863664" y3="0.94260721" z3="7.22079718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51357934" y3="2.03311725" z3="7.15586874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20190192" y3="0.50844621" z3="7.76236296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07161558" y3="0.67987705" z3="8.04034981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82241006" y3="-0.39496028" z3="7.96344533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27322034" y3="0.88231425" z3="9.11030837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87379668" y3="1.55811859" z3="7.62368915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92736904" y3="2.28761512" z3="6.62147014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.264899" y3="1.8901222" z3="8.50486742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.434,.3929,1.9103;-1.6881,-.3989,1.7096;-1.9525,1.1471,2.5561;-2.6772,.8805,.9484;-3.6797,-.1885,2.5777;-4.1915,-.8608,1.8621;-4.39,.6319,2.7941;-3.4017,-.9516,3.8747;-2.7615,-1.8298,3.6597;-4.3436,-1.3667,4.2672;-2.7626,-.1056,4.9696;-3.2441,.8944,5.0387;-1.699,.0966,4.7446;-2.8629,-.7161,6.372;-2.1052,-.5489,8.7795;-3.0878,-.8691,9.1713;-1.729,.2239,9.48;-1.1796,-1.7764,8.8402;-1.6122,-2.5485,8.1769;-1.1895,-2.1903,9.8687;.2587,-1.4852,8.4139;.721,-.7693,9.1274;.2305,-.9712,7.4364;1.156,-2.7202,8.2903;2.1452,-2.4098,7.9011;.7259,-3.3993,7.5298;1.3577,-3.4922,9.5941;1.7485,-2.8298,10.3888;.4086,-3.9222,9.9602;2.0747,-4.3221,9.4654;-3.5364,-1.7516,6.5565;-2.2799,.0532,7.4085;-1.552,.8134,7.1016;-6.2904,.355,5.8126;-5.5027,.8569,5.2294;-7.2557,.4835,5.2867;-6.0445,-.7224,5.8506;-6.3386,.9426,7.2208;-6.5136,2.0331,7.1559;-7.2019,.5084,7.7624;-5.0716,.6799,8.0403;-4.8224,-.395,7.9634;-5.2732,.8823,9.1103;-3.8738,1.5581,7.6237;-3.9274,2.2876,6.6215;-3.2649,1.8901,8.5049;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722730730634</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">0.002641542234 0.000543033617 0.037259940345 0.008506486337</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="132">-0.041789768 -0.000750881 0.000127794 0.000888847 0.001318306 0.001497296 0.002308672 0.002475487 0.002716727 0.002884354 0.004554716 0.006466375 0.006897917 0.007768551 0.010098511 0.011357826 0.011882315 0.013470812 0.016341311 0.017869258 0.019423748 0.019818824 0.021479103 0.022783504 0.024812245 0.026943144 0.027866431 0.030697330 0.033911296 0.036282785 0.036474812 0.037308492 0.043892879 0.046327824 0.047813642 0.049276492 0.050922274 0.051827725 0.052643434 0.052768838 0.053548136 0.058194325 0.059265803 0.062940827 0.063609123 0.069189706 0.069879007 0.071065322 0.073484902 0.076560542 0.076663705 0.080169799 0.081024547 0.081854356 0.089539755 0.090214040 0.093067494 0.098554327 0.101631261 0.109844852 0.112429106 0.115612850 0.117897996 0.121805972 0.128411118 0.130267319 0.136550953 0.140911529 0.145306340 0.147223967 0.149178865 0.150491697 0.155722866 0.159006580 0.166319365 0.172656549 0.174452334 0.183691458 0.186008712 0.197408641 0.206461281 0.211269317 0.217810642 0.228075408 0.233931563 0.247931334 0.258838276 0.265973898 0.284274883 0.308478425 0.318730358 0.330474109 0.367204528 0.424274887 0.438010642 0.474449737 0.528114398 0.601668522 0.602512133 0.632272089 0.652589339 0.692965460 0.706298100 0.759385295 0.772400648 0.774042136 0.776355881 0.787824691 0.790049005 0.803953045 0.810887063 0.822376534 0.835620240 0.848731023 0.851193191 0.856340266 0.869041849 0.872544817 0.896677019 0.900973661 0.907318157 0.914851365 0.920452568 0.929934756 0.955618748 0.978389701 0.987039786 0.993225860 1.027079469 1.047592991 1.383961986 1.532292919</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">177</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45744421" y3="0.41156999" z3="1.90981725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70280348" y3="-0.37019235" z3="1.6977122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97961763" y3="1.16749221" z3="2.55732219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71445385" y3="0.9028943" z3="0.95256928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69208742" y3="-0.18909461" z3="2.58297954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20173273" y3="-0.86359186" z3="1.86706438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.41112039" y3="0.62171336" z3="2.81012613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39521543" y3="-0.95646923" z3="3.87367495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74787706" y3="-1.82746146" z3="3.6482685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32987569" y3="-1.38314035" z3="4.27329058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75477728" y3="-0.10992181" z3="4.96784391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23458742" y3="0.89126808" z3="5.03626778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6904227" y3="0.09044813" z3="4.7431661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85775924" y3="-0.7194943" z3="6.37032731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10198531" y3="-0.5502437" z3="8.77856066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08755338" y3="-0.8656956" z3="9.1743051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72096784" y3="0.22448653" z3="9.47773713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17817179" y3="-1.77909523" z3="8.8408652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60838056" y3="-2.55143794" z3="8.17834521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18951449" y3="-2.19063499" z3="9.87055829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26048228" y3="-1.48817151" z3="8.41754733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71576194" y3="-0.77195888" z3="9.12994507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23447476" y3="-0.97671006" z3="7.43842237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15732867" y3="-2.72403418" z3="8.29943056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14715107" y3="-2.4150843" z3="7.91252138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72879892" y3="-3.4046322" z3="7.53949845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3542728" y3="-3.49246028" z3="9.6061432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7456956" y3="-2.82847283" z3="10.39983863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.40529566" y3="-3.92107691" z3="9.96970153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06932937" y3="-4.32720234" z3="9.47918734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53254821" y3="-1.75412231" z3="6.5550552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27578226" y3="0.0504866" z3="7.40681525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54612651" y3="0.809177" z3="7.09992581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28432351" y3="0.35197031" z3="5.80502376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49650231" y3="0.85312195" z3="5.22129564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24937726" y3="0.4799977" z3="5.27813989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04139114" y3="-0.72301847" z3="5.84428591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33393326" y3="0.94523181" z3="7.21222555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50624176" y3="2.03432395" z3="7.14460759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19829951" y3="0.51420071" z3="7.75623171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06903554" y3="0.68163022" z3="8.03416821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81696923" y3="-0.39314888" z3="7.95908918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27533565" y3="0.88594789" z3="9.10370234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86790867" y3="1.55602085" z3="7.61859788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92126939" y3="2.2850833" z3="6.61560417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26116775" y3="1.88995787" z3="8.50008261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4574,.4116,1.9098;-1.7028,-.3702,1.6977;-1.9796,1.1675,2.5573;-2.7145,.9029,.9526;-3.6921,-.1891,2.583;-4.2017,-.8636,1.8671;-4.4111,.6217,2.8101;-3.3952,-.9565,3.8737;-2.7479,-1.8275,3.6483;-4.3299,-1.3831,4.2733;-2.7548,-.1099,4.9678;-3.2346,.8913,5.0363;-1.6904,.0904,4.7432;-2.8578,-.7195,6.3703;-2.102,-.5502,8.7786;-3.0876,-.8657,9.1743;-1.721,.2245,9.4777;-1.1782,-1.7791,8.8409;-1.6084,-2.5514,8.1783;-1.1895,-2.1906,9.8706;.2605,-1.4882,8.4175;.7158,-.772,9.1299;.2345,-.9767,7.4384;1.1573,-2.724,8.2994;2.1472,-2.4151,7.9125;.7288,-3.4046,7.5395;1.3543,-3.4925,9.6061;1.7457,-2.8285,10.3998;.4053,-3.9211,9.9697;2.0693,-4.3272,9.4792;-3.5325,-1.7541,6.5551;-2.2758,.0505,7.4068;-1.5461,.8092,7.0999;-6.2843,.352,5.805;-5.4965,.8531,5.2213;-7.2494,.48,5.2781;-6.0414,-.723,5.8443;-6.3339,.9452,7.2122;-6.5062,2.0343,7.1446;-7.1983,.5142,7.7562;-5.069,.6816,8.0342;-4.817,-.3931,7.9591;-5.2753,.8859,9.1037;-3.8679,1.556,7.6186;-3.9213,2.2851,6.6156;-3.2612,1.89,8.5001;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722729746698</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">0.002412074159 0.000560848885 0.033811220040 0.008505763485</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="132">-0.041792280 -0.000724350 0.000131632 0.000888396 0.001318230 0.001498953 0.002312514 0.002492619 0.002732207 0.002891645 0.004572302 0.006474013 0.006897363 0.007768431 0.010098777 0.011357358 0.011932142 0.013471487 0.016384009 0.017876836 0.019447522 0.019819698 0.021487196 0.022785968 0.024833899 0.026949839 0.027944004 0.030725660 0.033911928 0.036282329 0.036563633 0.037310635 0.043922490 0.046332557 0.047814754 0.049276722 0.051048255 0.051827720 0.052664053 0.052768479 0.053615063 0.058228664 0.059277400 0.062980679 0.063609913 0.069194516 0.069884145 0.071069018 0.073484257 0.076564220 0.076771308 0.080203151 0.081080384 0.081852141 0.089581532 0.090225526 0.093094092 0.098554432 0.101631602 0.109854216 0.112429390 0.115619549 0.117909025 0.121834887 0.128416325 0.130269990 0.136582865 0.140961306 0.145428617 0.147304636 0.149238885 0.150499388 0.155760269 0.159042302 0.166318825 0.172674416 0.174453558 0.183727511 0.186009740 0.197414611 0.206526861 0.211296113 0.217978106 0.228074985 0.234009823 0.247919387 0.258920219 0.266009051 0.284275365 0.308501967 0.318751043 0.330503884 0.367320881 0.424371545 0.438057588 0.474568471 0.528161330 0.601679066 0.602569287 0.632277800 0.652588518 0.692969688 0.706318581 0.759420748 0.772638917 0.774253699 0.776357364 0.787846320 0.790047966 0.803953176 0.811093477 0.822385811 0.835661181 0.848735403 0.851200397 0.856341654 0.869112735 0.872545435 0.896742037 0.900982140 0.907403979 0.914889563 0.920541354 0.930430442 0.955635410 0.978390146 0.987058932 0.993261984 1.027547744 1.047802702 1.383974325 1.532297812</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">178</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.48144013" y3="0.43021765" z3="1.91034269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71981295" y3="-0.34118193" z3="1.68891758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.00955852" y3="1.18648415" z3="2.5610048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74826507" y3="0.925314" z3="0.95846462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70465796" y3="-0.18917983" z3="2.58583256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.21024907" y3="-0.86456952" z3="1.86847372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.43126016" y3="0.61152797" z3="2.82213199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39188233" y3="-0.96115204" z3="3.86980499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73847441" y3="-1.82464733" z3="3.63473111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31951776" y3="-1.39798857" z3="4.27269818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75260382" y3="-0.11474252" z3="4.96455415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2340166" y3="0.8850919" z3="5.03375437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68917439" y3="0.0882605" z3="4.74014218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8543703" y3="-0.7232647" z3="6.36791631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10117043" y3="-0.55052374" z3="8.77693772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08524355" y3="-0.86715119" z3="9.16786892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72457532" y3="0.22314663" z3="9.47594888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17862534" y3="-1.78068584" z3="8.84315222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61024554" y3="-2.55310925" z3="8.17913727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1944199" y3="-2.19353286" z3="9.87146936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26186869" y3="-1.4930719" z3="8.42408871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72144911" y3="-0.77493657" z3="9.13750025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23904502" y3="-0.98240453" z3="7.44494238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15947049" y3="-2.72904709" z3="8.31037216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1503488" y3="-2.42113262" z3="7.9242988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73258862" y3="-3.411408" z3="7.5510918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35615018" y3="-3.49464109" z3="9.61890986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74557751" y3="-2.82896474" z3="10.4117633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.40522058" y3="-3.92123165" z3="9.98398337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07241908" y3="-4.32633166" z3="9.49650604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52948954" y3="-1.75732043" z3="6.55447472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27241369" y3="0.04855488" z3="7.40380406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54134993" y3="0.8054505" z3="7.0960392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27676254" y3="0.35272425" z3="5.79913173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48720277" y3="0.8509091" z3="5.21553482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24089293" y3="0.48037985" z3="5.2706193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03207904" y3="-0.72467417" z3="5.84180127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32758733" y3="0.94623117" z3="7.20481084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50036354" y3="2.0364061" z3="7.13453782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19383099" y3="0.5169841" z3="7.74579761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0634905" y3="0.68327869" z3="8.02864052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8176565" y3="-0.39296734" z3="7.95803379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26827387" y3="0.89166183" z3="9.09736777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86120919" y3="1.55547433" z3="7.61096795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91144364" y3="2.2827135" z3="6.60658556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25449731" y3="1.88950622" z3="8.493001">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4814,.4302,1.9103;-1.7198,-.3412,1.6889;-2.0096,1.1865,2.561;-2.7483,.9253,.9585;-3.7047,-.1892,2.5858;-4.2102,-.8646,1.8685;-4.4313,.6115,2.8221;-3.3919,-.9612,3.8698;-2.7385,-1.8246,3.6347;-4.3195,-1.398,4.2727;-2.7526,-.1147,4.9646;-3.234,.8851,5.0338;-1.6892,.0883,4.7401;-2.8544,-.7233,6.3679;-2.1012,-.5505,8.7769;-3.0852,-.8672,9.1679;-1.7246,.2231,9.4759;-1.1786,-1.7807,8.8432;-1.6102,-2.5531,8.1791;-1.1944,-2.1935,9.8715;.2619,-1.4931,8.4241;.7214,-.7749,9.1375;.239,-.9824,7.4449;1.1595,-2.729,8.3104;2.1503,-2.4211,7.9243;.7326,-3.4114,7.5511;1.3562,-3.4946,9.6189;1.7456,-2.829,10.4118;.4052,-3.9212,9.984;2.0724,-4.3263,9.4965;-3.5295,-1.7573,6.5545;-2.2724,.0486,7.4038;-1.5413,.8055,7.096;-6.2768,.3527,5.7991;-5.4872,.8509,5.2155;-7.2409,.4804,5.2706;-6.0321,-.7247,5.8418;-6.3276,.9462,7.2048;-6.5004,2.0364,7.1345;-7.1938,.517,7.7458;-5.0635,.6833,8.0286;-4.8177,-.393,7.958;-5.2683,.8917,9.0974;-3.8612,1.5555,7.611;-3.9114,2.2827,6.6066;-3.2545,1.8895,8.493;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722728994057</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">0.002619348831 0.000551379961 0.035018984834 0.008522464421</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="132">-0.038237905 -0.000739935 0.000074876 0.000170663 0.000936357 0.001343415 0.001995961 0.002525948 0.002687774 0.002913859 0.004543121 0.006407195 0.006872222 0.007775719 0.009531705 0.011198593 0.011723835 0.013410776 0.015346956 0.017902353 0.018979016 0.019813942 0.021050186 0.022274630 0.024820276 0.026803503 0.028097395 0.030751355 0.033899438 0.036282320 0.036709630 0.037314618 0.044000270 0.046343670 0.047390377 0.049272599 0.051191763 0.051809151 0.052666525 0.052769862 0.053679116 0.058210287 0.059255052 0.063038269 0.063566592 0.069139446 0.069879816 0.071074721 0.073347226 0.076558146 0.076907706 0.080242414 0.081042942 0.081849320 0.089418068 0.089948501 0.092984491 0.098559264 0.101657828 0.109678604 0.112429812 0.115584251 0.117969554 0.121859744 0.128422847 0.130277779 0.136611989 0.141053737 0.144563574 0.147388131 0.149168210 0.150260944 0.155758726 0.158947653 0.166330385 0.172701825 0.174440562 0.183822863 0.185834870 0.197316495 0.206540968 0.211358468 0.218018935 0.227797425 0.233608832 0.247733700 0.258912550 0.265097819 0.284242938 0.308484441 0.316742496 0.330369204 0.367355329 0.424398742 0.438098889 0.474696017 0.528222812 0.600916882 0.602607701 0.632203638 0.652583651 0.693014285 0.705925833 0.759471942 0.772805173 0.774545263 0.776360859 0.787848575 0.790053389 0.803953950 0.811305791 0.822390714 0.835603604 0.848745158 0.849466405 0.856325838 0.869310965 0.872554709 0.895592650 0.900981471 0.907430086 0.914860286 0.920615254 0.930943233 0.955662185 0.978172437 0.987077828 0.991870032 1.026527511 1.047051581 1.383991097 1.532159492</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">179</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.50479667" y3="0.4458536" z3="1.90905792">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74183274" y3="-0.32082555" z3="1.67391559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02951456" y3="1.19892429" z3="2.56137962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.78328406" y3="0.9475311" z3="0.96343824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71966837" y3="-0.18261299" z3="2.59086666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a7" x3="-4.44742748" y3="0.61368272" z3="2.8382428">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39289682" y3="-0.96036686" z3="3.86746304">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73812554" y3="-1.81989098" z3="3.62153279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31543934" y3="-1.40357601" z3="4.27621815">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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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>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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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>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81130015" y3="-0.3931377" z3="7.95498916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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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>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5048,.4459,1.9091;-1.7418,-.3208,1.6739;-2.0295,1.1989,2.5614;-2.7833,.9475,.9634;-3.7197,-.1826,2.5909;-4.2288,-.8558,1.8736;-4.4474,.6137,2.8382;-3.3929,-.9604,3.8675;-2.7381,-1.8199,3.6215;-4.3154,-1.4036,4.2762;-2.7472,-.1176,4.9619;-3.2233,.8852,5.0326;-1.6827,.0802,4.7357;-2.8507,-.7266,6.3648;-2.0984,-.5538,8.7745;-3.0851,-.867,9.1687;-1.7182,.2229,9.4722;-1.1762,-1.7827,8.8446;-1.6038,-2.5572,8.183;-1.1931,-2.1904,9.8762;.2654,-1.4951,8.4273;.7169,-.775,9.1381;.2458,-.9894,7.4452;1.1623,-2.7329,8.322;2.1542,-2.4268,7.9379;.7373,-3.4188,7.5648;1.3524,-3.4934,9.6344;1.7405,-2.8243,10.4251;.4016,-3.9192,9.9967;2.0677,-4.3289,9.5167;-3.5271,-1.7595,6.5509;-2.2687,.0446,7.4011;-1.5357,.7997,7.0935;-6.2676,.3457,5.7905;-5.4779,.8445,5.2076;-7.2302,.4721,5.2593;-6.0257,-.7296,5.8351;-6.3209,.9453,7.1945;-6.4909,2.0342,7.1209;-7.1875,.5174,7.7369;-5.0594,.6832,8.0228;-4.8113,-.3931,7.955;-5.2683,.8945,9.0898;-3.8536,1.552,7.6076;-3.9035,2.2807,6.6037;-3.2493,1.8867,8.4906;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722722376034</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">0.002308077112 0.000544689575 0.033520983363 0.008523875024</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="132">-0.038215635 -0.000602094 0.000097326 0.000170211 0.000947260 0.001364537 0.002007009 0.002526018 0.002691321 0.002910591 0.004577488 0.006432560 0.006875535 0.007777568 0.009531360 0.011199884 0.011734121 0.013426348 0.015370910 0.017903875 0.018986120 0.019814313 0.021050300 0.022274504 0.024822649 0.026807205 0.028177861 0.030760151 0.033902252 0.036281790 0.036781932 0.037317021 0.044028689 0.046358015 0.047391610 0.049281927 0.051294363 0.051813834 0.052672591 0.052768866 0.053690759 0.058208438 0.059259974 0.063084014 0.063570994 0.069156575 0.069880440 0.071080324 0.073347485 0.076558105 0.077088635 0.080268656 0.081043803 0.081848056 0.089438863 0.090005439 0.093029679 0.098560417 0.101658494 0.109681978 0.112430018 0.115585532 0.117981517 0.121897620 0.128424125 0.130281729 0.136658424 0.141126281 0.144631395 0.147505848 0.149178923 0.150279715 0.155800941 0.158950251 0.166330012 0.172714718 0.174439995 0.183864150 0.185839103 0.197320121 0.206583296 0.211368505 0.218053874 0.227803030 0.233634480 0.247724604 0.258923713 0.265147353 0.284250324 0.308519396 0.316767904 0.330405238 0.367418989 0.424455893 0.438217727 0.474727430 0.528284301 0.600943831 0.602675708 0.632211062 0.652584731 0.693115927 0.706001029 0.759534204 0.773038214 0.774978889 0.776371237 0.787884992 0.790052861 0.803953744 0.811523969 0.822390523 0.835672461 0.848750632 0.849499484 0.856326826 0.869404973 0.872554953 0.895631490 0.900988195 0.907453276 0.914873945 0.920657541 0.931407499 0.955697007 0.978172218 0.987081772 0.991869066 1.026984256 1.047076614 1.384001841 1.532160953</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">180</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52708385" y3="0.46350383" z3="1.90816563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76165742" y3="-0.29615779" z3="1.65958966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05112602" y3="1.21345729" z3="2.56364695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.81680504" y3="0.97213242" z3="0.96957727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.73189141" y3="-0.1799374" z3="2.59513799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.24178477" y3="-0.85123182" z3="1.87662887">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-4.46403231" y3="0.60879987" z3="2.85506436">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38923518" y3="-0.96553365" z3="3.86374909">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73062241" y3="-1.81900657" z3="3.60630357">
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                        <atom elementType="H" id="a10" x3="-4.30592029" y3="-1.41723234" z3="4.27593042">
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <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="a18" x3="-1.17616932" y3="-1.78822672" z3="8.84679229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19668558" y3="-2.19823957" z3="9.87592274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26623393" y3="-1.50192802" z3="8.43394592">
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                        </atom>
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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>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15762416" y3="-2.43063622" z3="7.94853083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74275228" y3="-3.42566865" z3="7.57775679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35897024" y3="-3.4917282" z3="9.64868947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07599044" y3="-4.32438154" z3="9.53433447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52463476" y3="-1.76529752" z3="6.55102943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26367938" y3="0.03861441" z3="7.39842316">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53055051" y3="0.79362154" z3="7.09047334">
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                        </atom>
                        <atom elementType="C" id="a34" x3="-6.26342819" y3="0.34983412" z3="5.78392171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.47081874" y3="0.84485846" z3="5.20115836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.22577027" y3="0.47712199" z3="5.25173656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02076953" y3="-0.72741037" z3="5.83080873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.31766994" y3="0.94868941" z3="7.18728528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48758659" y3="2.03895921" z3="7.11187368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18703045" y3="0.52393604" z3="7.7276758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05721089" y3="0.68575477" z3="8.01619332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81279036" y3="-0.3910895" z3="7.9512655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26642364" y3="0.90038489" z3="9.08309877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85084515" y3="1.55287878" z3="7.6000587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89651758" y3="2.27854633" z3="6.59437305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24450987" y3="1.88579159" z3="8.48239845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5271,.4635,1.9082;-1.7617,-.2962,1.6596;-2.0511,1.2135,2.5636;-2.8168,.9721,.9696;-3.7319,-.1799,2.5951;-4.2418,-.8512,1.8766;-4.464,.6088,2.8551;-3.3892,-.9655,3.8637;-2.7306,-1.819,3.6063;-4.3059,-1.4172,4.2759;-2.7417,-.1255,4.9592;-3.2155,.8782,5.0298;-1.677,.07,4.7333;-2.8468,-.7332,6.3633;-2.0976,-.5571,8.7735;-3.0841,-.8714,9.1615;-1.7229,.2178,9.4722;-1.1762,-1.7882,8.8468;-1.6047,-2.5619,8.1826;-1.1967,-2.1982,9.8759;.2662,-1.5019,8.4339;.7204,-.7784,9.1449;.2482,-.9981,7.4509;1.1658,-2.7369,8.3334;2.1576,-2.4306,7.9485;.7428,-3.4257,7.5778;1.359,-3.4917,9.6487;1.746,-2.8199,10.4377;.4075,-3.9163,10.014;2.076,-4.3244,9.5343;-3.5246,-1.7653,6.551;-2.2637,.0386,7.3984;-1.5306,.7936,7.0905;-6.2634,.3498,5.7839;-5.4708,.8449,5.2012;-7.2258,.4771,5.2517;-6.0208,-.7274,5.8308;-6.3177,.9487,7.1873;-6.4876,2.039,7.1119;-7.187,.5239,7.7277;-5.0572,.6858,8.0162;-4.8128,-.3911,7.9513;-5.2664,.9004,9.0831;-3.8508,1.5529,7.6001;-3.8965,2.2785,6.5944;-3.2445,1.8858,8.4824;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722715193353</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">0.002137475948 0.000474960804 0.028026852972 0.008513144642</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="132">-0.038210307 -0.000553453 0.000136448 0.000182949 0.000979947 0.001361655 0.002041716 0.002525571 0.002706774 0.002934889 0.004594154 0.006445054 0.006872810 0.007787789 0.009531415 0.011204392 0.011732468 0.013455626 0.015380241 0.017910367 0.018989668 0.019815700 0.021052378 0.022276117 0.024822822 0.026809061 0.028259453 0.030768908 0.033903323 0.036281115 0.036817358 0.037316930 0.044053549 0.046378509 0.047401275 0.049294275 0.051377983 0.051822063 0.052670540 0.052769231 0.053695029 0.058208972 0.059269236 0.063114906 0.063575589 0.069178496 0.069887319 0.071085285 0.073355629 0.076560165 0.077259909 0.080287797 0.081045318 0.081846013 0.089448444 0.090048346 0.093059583 0.098561985 0.101658382 0.109683275 0.112431431 0.115586691 0.117990674 0.121929867 0.128430006 0.130287365 0.136682142 0.141205599 0.144685330 0.147617026 0.149178844 0.150295493 0.155813268 0.158954442 0.166330120 0.172722708 0.174438434 0.183909623 0.185862809 0.197321542 0.206637274 0.211383884 0.218049299 0.227834206 0.233633532 0.247719401 0.258962048 0.265171239 0.284255648 0.308588127 0.316794876 0.330464247 0.367426092 0.424465618 0.438309468 0.474756280 0.528330422 0.600961673 0.602716478 0.632233580 0.652594195 0.693254065 0.706009946 0.759620585 0.773213279 0.775412252 0.776382175 0.787887565 0.790056190 0.803957777 0.811717727 0.822402774 0.835752928 0.848750714 0.849501438 0.856326626 0.869477233 0.872555496 0.895628931 0.900991717 0.907462906 0.914876432 0.920683403 0.931729455 0.955727923 0.978170526 0.987082597 0.991869288 1.027387994 1.047093336 1.384002327 1.532163078</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">181</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.53761874" y3="0.47916565" z3="1.91227129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76219935" y3="-0.26813094" z3="1.65956505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.0734885" y3="1.22981576" z3="2.57447683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.83064946" y3="0.99148687" z3="0.97762354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.73527923" y3="-0.18352317" z3="2.59047505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.2344603" y3="-0.85658308" z3="1.86676086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.47661734" y3="0.5944512" z3="2.85222735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38698384" y3="-0.97098268" z3="3.85503866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72153762" y3="-1.81722267" z3="3.59400744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.29917676" y3="-1.43245728" z3="4.26606678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.74625386" y3="-0.1296127" z3="4.95328319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.22596333" y3="0.87076008" z3="5.02408491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68280296" y3="0.0731258" z3="4.72935212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85036476" y3="-0.73990071" z3="6.35621121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09928655" y3="-0.56990758" z3="8.76578795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08803646" y3="-0.88505044" z3="9.15223968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72658714" y3="0.20746007" z3="9.46572255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17537159" y3="-1.79679502" z3="8.84383935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59737114" y3="-2.5727358" z3="8.18002348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19830038" y3="-2.20393198" z3="9.8754165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26777542" y3="-1.50580701" z3="8.43518359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71195062" y3="-0.77902908" z3="9.14484189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2523117" y3="-1.00593141" z3="7.45012944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17140829" y3="-2.73995013" z3="8.34414716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.162479" y3="-2.43288861" z3="7.9583564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75076989" y3="-3.43626322" z3="7.59335118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36428836" y3="-3.4849461" z3="9.66507136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75043807" y3="-2.80588216" z3="10.44804473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4148928" y3="-3.90955423" z3="10.03272629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08199805" y3="-4.319852" z3="9.55638592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53479944" y3="-1.76825538" z3="6.54304049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25966018" y3="0.02503348" z3="7.39047037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52570348" y3="0.77946589" z3="7.08417695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.267353" y3="0.35405885" z3="5.78644014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.47872195" y3="0.84949939" z3="5.19998311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.23166381" y3="0.48151263" z3="5.25878823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02647052" y3="-0.72095009" z3="5.83363399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3148752" y3="0.95775022" z3="7.18888313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48011677" y3="2.04760844" z3="7.11155958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18334633" y3="0.53723476" z3="7.73413651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05325924" y3="0.6914562" z3="8.01489845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81087406" y3="-0.38554851" z3="7.95037327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.25868006" y3="0.90891205" z3="9.08125009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.84621473" y3="1.55399393" z3="7.59531858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89066668" y3="2.27714022" z3="6.58881861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23152623" y3="1.8822167" z3="8.473405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5376,.4792,1.9123;-1.7622,-.2681,1.6596;-2.0735,1.2298,2.5745;-2.8306,.9915,.9776;-3.7353,-.1835,2.5905;-4.2345,-.8566,1.8668;-4.4766,.5945,2.8522;-3.387,-.971,3.855;-2.7215,-1.8172,3.594;-4.2992,-1.4325,4.2661;-2.7463,-.1296,4.9533;-3.226,.8708,5.0241;-1.6828,.0731,4.7294;-2.8504,-.7399,6.3562;-2.0993,-.5699,8.7658;-3.088,-.8851,9.1522;-1.7266,.2075,9.4657;-1.1754,-1.7968,8.8438;-1.5974,-2.5727,8.18;-1.1983,-2.2039,9.8754;.2678,-1.5058,8.4352;.712,-.779,9.1448;.2523,-1.0059,7.4501;1.1714,-2.74,8.3441;2.1625,-2.4329,7.9584;.7508,-3.4363,7.5934;1.3643,-3.4849,9.6651;1.7504,-2.8059,10.448;.4149,-3.9096,10.0327;2.082,-4.3199,9.5564;-3.5348,-1.7683,6.543;-2.2597,.025,7.3905;-1.5257,.7795,7.0842;-6.2674,.3541,5.7864;-5.4787,.8495,5.2;-7.2317,.4815,5.2588;-6.0265,-.721,5.8336;-6.3149,.9578,7.1889;-6.4801,2.0476,7.1116;-7.1833,.5372,7.7341;-5.0533,.6915,8.0149;-4.8109,-.3855,7.9504;-5.2587,.9089,9.0813;-3.8462,1.554,7.5953;-3.8907,2.2771,6.5888;-3.2315,1.8822,8.4734;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722710695966</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">0.002312452668 0.000460657914 0.034563785909 0.008476119641</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="132">-0.038276363 -0.000274429 0.000050334 0.000177257 0.000971881 0.001362811 0.002069725 0.002526633 0.002724106 0.002977301 0.004597832 0.006441961 0.006880852 0.007818136 0.009522975 0.011208780 0.011733766 0.013495510 0.015381390 0.017922123 0.018991866 0.019816528 0.021051796 0.022273915 0.024823546 0.026808540 0.028301374 0.030776598 0.033906718 0.036281730 0.036842017 0.037317020 0.044071124 0.046381395 0.047399694 0.049304317 0.051428268 0.051829830 0.052672891 0.052770306 0.053696808 0.058212352 0.059282117 0.063139294 0.063574152 0.069189602 0.069904735 0.071084673 0.073355303 0.076568079 0.077379080 0.080312705 0.081049389 0.081848081 0.089454713 0.090076904 0.093091011 0.098562218 0.101658784 0.109693362 0.112432314 0.115591663 0.118016149 0.121961188 0.128437306 0.130296086 0.136694621 0.141247224 0.144701892 0.147695918 0.149179423 0.150301249 0.155881354 0.158967570 0.166332425 0.172754851 0.174437979 0.183928820 0.185893715 0.197326477 0.206688683 0.211435398 0.218081665 0.227894885 0.233639500 0.247712737 0.259042900 0.265180093 0.284263204 0.308629377 0.316882067 0.330492363 0.367426511 0.424471090 0.438344867 0.474761339 0.528345194 0.600962190 0.602729733 0.632242277 0.652620771 0.693330049 0.706021223 0.759673976 0.773295767 0.775739214 0.776418757 0.787887784 0.790057124 0.803963982 0.811870159 0.822403105 0.835849425 0.848750403 0.849504577 0.856325364 0.869478172 0.872568110 0.895629316 0.900996520 0.907493934 0.914875937 0.920720302 0.932047708 0.955735639 0.978198065 0.987083991 0.991878098 1.027837225 1.047134080 1.384001869 1.532163003</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">182</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51322239" y3="0.46260708" z3="1.91253047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.73972963" y3="-0.29131869" z3="1.67372868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05004939" y3="1.21692935" z3="2.57177116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.79608567" y3="0.96753012" z3="0.97028495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72079589" y3="-0.18774352" z3="2.58635199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.21854298" y3="-0.86264242" z3="1.86298156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.45989578" y3="0.596614" z3="2.83721236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38731738" y3="-0.96944142" z3="3.85896717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72468823" y3="-1.82141007" z3="3.60856556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30576843" y3="-1.42267418" z3="4.26520862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75001453" y3="-0.12568013" z3="4.95727617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23130835" y3="0.87445042" z3="5.02657412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68618072" y3="0.07803112" z3="4.73475278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8551434" y3="-0.73565915" z3="6.36019302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.102327" y3="-0.56764428" z3="8.76911739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0896803" y3="-0.88439622" z3="9.15510353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72953753" y3="0.2070354" z3="9.47043203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17796157" y3="-1.79591293" z3="8.84121324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60294138" y3="-2.56955821" z3="8.17570336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19755094" y3="-2.20693469" z3="9.87044019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26365646" y3="-1.50392579" z3="8.42892044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71187875" y3="-0.77757651" z3="9.13866847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24459205" y3="-1.00207166" z3="7.44471859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16800527" y3="-2.73581403" z3="8.33171283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1575954" y3="-2.42679931" z3="7.94336384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74602785" y3="-3.43004332" z3="7.58010405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36641355" y3="-3.4838514" z3="9.6500174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75413037" y3="-2.80691362" z3="10.43418155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41787511" y3="-3.90981312" z3="10.01986892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08491374" y3="-4.31633792" z3="9.53695925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53832318" y3="-1.76490065" z3="6.54658837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26553339" y3="0.02989436" z3="7.39508437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53150912" y3="0.7843728" z3="7.08839817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27492741" y3="0.35719972" z3="5.79420881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48627233" y3="0.85217961" z3="5.20638739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24038723" y3="0.48477742" z3="5.26773711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03286226" y3="-0.71888638" z3="5.84034867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32103704" y3="0.95813947" z3="7.1975607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48751019" y3="2.04866089" z3="7.1219547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18886453" y3="0.53654074" z3="7.7429187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0578907" y3="0.69161714" z3="8.02118675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81508809" y3="-0.38519794" z3="7.95435538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.2620451" y3="0.90665223" z3="9.08875854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.85196577" y3="1.55584481" z3="7.60113245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89798631" y3="2.27959985" z3="6.59492082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2381132" y3="1.88492726" z3="8.47942364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.5132,.4626,1.9125;-1.7397,-.2913,1.6737;-2.05,1.2169,2.5718;-2.7961,.9675,.9703;-3.7208,-.1877,2.5864;-4.2185,-.8626,1.863;-4.4599,.5966,2.8372;-3.3873,-.9694,3.859;-2.7247,-1.8214,3.6086;-4.3058,-1.4227,4.2652;-2.75,-.1257,4.9573;-3.2313,.8745,5.0266;-1.6862,.078,4.7348;-2.8551,-.7357,6.3602;-2.1023,-.5676,8.7691;-3.0897,-.8844,9.1551;-1.7295,.207,9.4704;-1.178,-1.7959,8.8412;-1.6029,-2.5696,8.1757;-1.1976,-2.2069,9.8704;.2637,-1.5039,8.4289;.7119,-.7776,9.1387;.2446,-1.0021,7.4447;1.168,-2.7358,8.3317;2.1576,-2.4268,7.9434;.746,-3.43,7.5801;1.3664,-3.4839,9.65;1.7541,-2.8069,10.4342;.4179,-3.9098,10.0199;2.0849,-4.3163,9.537;-3.5383,-1.7649,6.5466;-2.2655,.0299,7.3951;-1.5315,.7844,7.0884;-6.2749,.3572,5.7942;-5.4863,.8522,5.2064;-7.2404,.4848,5.2677;-6.0329,-.7189,5.8403;-6.321,.9581,7.1976;-6.4875,2.0487,7.122;-7.1889,.5365,7.7429;-5.0579,.6916,8.0212;-4.8151,-.3852,7.9544;-5.262,.9067,9.0888;-3.852,1.5558,7.6011;-3.898,2.2796,6.5949;-3.2381,1.8849,8.4794;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722728031623</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">0.000652689085 0.000159175825 0.032220032820 0.008517908602</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="132">-0.038296803 -0.000270843 0.000092240 0.000473118 0.000964885 0.001363192 0.002067414 0.002528509 0.002724985 0.002976399 0.004596856 0.006440444 0.006881636 0.007821287 0.009518956 0.011209585 0.011735035 0.013494533 0.015378283 0.017920762 0.018991923 0.019815635 0.021052204 0.022273950 0.024823890 0.026808394 0.028295782 0.030777365 0.033906905 0.036281927 0.036841822 0.037317667 0.044069953 0.046381593 0.047396983 0.049303493 0.051424020 0.051831262 0.052673675 0.052771334 0.053702000 0.058216376 0.059285803 0.063137711 0.063574265 0.069190317 0.069904627 0.071084180 0.073355052 0.076568581 0.077372083 0.080315446 0.081050793 0.081850040 0.089456381 0.090078891 0.093093497 0.098562837 0.101659546 0.109694936 0.112432317 0.115591503 0.118017720 0.121961220 0.128440488 0.130297191 0.136694187 0.141243748 0.144699623 0.147695240 0.149181318 0.150301605 0.155884384 0.158967815 0.166333127 0.172756121 0.174441257 0.183927012 0.185892995 0.197327420 0.206690840 0.211451545 0.218093761 0.227895752 0.233641381 0.247723353 0.259042303 0.265179156 0.284278769 0.308629173 0.316888067 0.330490825 0.367431639 0.424473426 0.438352924 0.474761140 0.528345030 0.600972400 0.602731527 0.632242126 0.652626783 0.693338461 0.706026321 0.759675738 0.773324285 0.775738996 0.776418742 0.787888156 0.790057989 0.803966157 0.811869538 0.822422168 0.835850393 0.848753327 0.849512408 0.856327013 0.869488239 0.872567981 0.895631109 0.900999605 0.907496129 0.914877561 0.920725768 0.932045918 0.955735657 0.978203321 0.987085140 0.991878589 1.027838228 1.047140701 1.384002733 1.532167374</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">183</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.49648175" y3="0.44346866" z3="1.91036936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.73327833" y3="-0.32353872" z3="1.67933743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02431422" y3="1.19621887" z3="2.56479939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.76906728" y3="0.94490866" z3="0.96361589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71440888" y3="-0.18437061" z3="2.58649504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.22045505" y3="-0.85717425" z3="1.86705585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.44251815" y3="0.61218568" z3="2.83054193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39392804" y3="-0.96221277" z3="3.86464941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73968526" y3="-1.82270008" z3="3.62195591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31865756" y3="-1.40361589" z3="4.26957297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7516438" y3="-0.11963718" z3="4.96083583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.22990948" y3="0.88163613" z3="5.0313863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68764662" y3="0.08059333" z3="4.73630763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85513858" y3="-0.7296413" z3="6.36345878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1018587" y3="-0.56038362" z3="8.77261883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08797176" y3="-0.877133" z3="9.16305646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7260088" y3="0.21529069" z3="9.47244053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17733933" y3="-1.78760928" z3="8.8423939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60389691" y3="-2.56236631" z3="8.1793842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19451382" y3="-2.19738613" z3="9.87295274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26358482" y3="-1.49660242" z3="8.42624992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71481468" y3="-0.77504667" z3="9.13772256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24241362" y3="-0.99042656" z3="7.44475473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1647616" y3="-2.73155303" z3="8.32138832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15502599" y3="-2.42308528" z3="7.9348836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74051182" y3="-3.42023907" z3="7.56617217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36110224" y3="-3.48832474" z3="9.63504772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74897681" y3="-2.81625189" z3="10.42330575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41202404" y3="-3.91555551" z3="10.00129865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07878433" y3="-4.32133577" z3="9.51799518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53416236" y3="-1.76131482" z3="6.54920862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26987292" y3="0.03863345" z3="7.39943293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53703406" y3="0.79412463" z3="7.09284947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.27388743" y3="0.35327213" z3="5.79509681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48476921" y3="0.85108882" z3="5.21095583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.23774292" y3="0.48102547" z3="5.2669024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03165671" y3="-0.72254901" z3="5.83885027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32364757" y3="0.95101046" z3="7.19973843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49262338" y3="2.04058607" z3="7.12737546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1907383" y3="0.52494004" z3="7.74259465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06110012" y3="0.68584548" z3="8.02496874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81619849" y3="-0.39073973" z3="7.95616475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26687292" y3="0.89707654" z3="9.09262583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8559239" y3="1.55359249" z3="7.60745567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90420837" y3="2.28071381" z3="6.60309364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24680778" y3="1.88503848" z3="8.48852777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4965,.4435,1.9104;-1.7333,-.3235,1.6793;-2.0243,1.1962,2.5648;-2.7691,.9449,.9636;-3.7144,-.1844,2.5865;-4.2205,-.8572,1.8671;-4.4425,.6122,2.8305;-3.3939,-.9622,3.8646;-2.7397,-1.8227,3.622;-4.3187,-1.4036,4.2696;-2.7516,-.1196,4.9608;-3.2299,.8816,5.0314;-1.6876,.0806,4.7363;-2.8551,-.7296,6.3635;-2.1019,-.5604,8.7726;-3.088,-.8771,9.1631;-1.726,.2153,9.4724;-1.1773,-1.7876,8.8424;-1.6039,-2.5624,8.1794;-1.1945,-2.1974,9.873;.2636,-1.4966,8.4262;.7148,-.775,9.1377;.2424,-.9904,7.4448;1.1648,-2.7316,8.3214;2.155,-2.4231,7.9349;.7405,-3.4202,7.5662;1.3611,-3.4883,9.635;1.749,-2.8163,10.4233;.412,-3.9156,10.0013;2.0788,-4.3213,9.518;-3.5342,-1.7613,6.5492;-2.2699,.0386,7.3994;-1.537,.7941,7.0928;-6.2739,.3533,5.7951;-5.4848,.8511,5.211;-7.2377,.481,5.2669;-6.0317,-.7225,5.8389;-6.3236,.951,7.1997;-6.4926,2.0406,7.1274;-7.1907,.5249,7.7426;-5.0611,.6858,8.025;-4.8162,-.3907,7.9562;-5.2669,.8971,9.0926;-3.8559,1.5536,7.6075;-3.9042,2.2807,6.6031;-3.2468,1.885,8.4885;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722734417812</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">0.001085559844 0.000251805849 0.033721654311 0.008498898620</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="132">-0.038191335 -0.000104880 0.000031372 0.000373603 0.000975004 0.001392470 0.002088102 0.002526698 0.002717662 0.003008043 0.004584453 0.006428465 0.006865802 0.007821859 0.009526313 0.011208785 0.011741569 0.013500892 0.015381448 0.017909965 0.018994401 0.019812977 0.021060119 0.022274538 0.024824459 0.026810046 0.028319424 0.030782008 0.033907509 0.036283126 0.036854721 0.037321066 0.044080472 0.046395858 0.047399620 0.049306296 0.051451263 0.051839976 0.052673660 0.052776421 0.053719183 0.058223235 0.059290096 0.063143591 0.063584405 0.069202830 0.069912227 0.071084897 0.073356032 0.076562908 0.077430371 0.080326773 0.081074402 0.081854304 0.089460793 0.090108641 0.093114382 0.098569632 0.101658919 0.109695250 0.112432005 0.115590882 0.118019202 0.121974741 0.128443279 0.130301453 0.136702605 0.141274216 0.144726765 0.147752764 0.149186581 0.150305175 0.155881417 0.158973959 0.166333411 0.172756047 0.174449307 0.183939649 0.185904633 0.197324335 0.206714928 0.211468789 0.218098599 0.227908799 0.233640498 0.247741604 0.259054977 0.265188978 0.284281457 0.308659558 0.316900206 0.330513114 0.367430288 0.424474600 0.438398813 0.474773869 0.528363602 0.600985090 0.602743877 0.632251984 0.652631683 0.693408475 0.706027680 0.759693784 0.773431679 0.775888379 0.776452015 0.787890095 0.790058197 0.803966039 0.811947466 0.822426818 0.835886010 0.848757459 0.849539279 0.856328925 0.869508609 0.872574745 0.895639270 0.901011159 0.907503809 0.914878501 0.920743621 0.932174516 0.955747309 0.978207588 0.987096282 0.991888628 1.028003330 1.047157263 1.384006767 1.532171857</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">184</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47184621" y3="0.42640262" z3="1.91189713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71430971" y3="-0.34988162" z3="1.69115738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.99544181" y3="1.17980975" z3="2.56314321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73534562" y3="0.9237635" z3="0.95933173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70106314" y3="-0.18506418" z3="2.5847996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20970505" y3="-0.85696029" z3="1.86596014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.42289249" y3="0.62070673" z3="2.81948222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39707493" y3="-0.9593011" z3="3.86943817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74830307" y3="-1.8271184" z3="3.63612516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3291361" y3="-1.39053978" z3="4.26985555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75498301" y3="-0.11674711" z3="4.96581009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23174794" y3="0.88585716" z3="5.03488589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68997406" y3="0.08094398" z3="4.74213548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86063283" y3="-0.72679436" z3="6.36819497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10544253" y3="-0.56099325" z3="8.77645351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09088489" y3="-0.87922739" z3="9.16637839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72933906" y3="0.21208416" z3="9.47823159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17983558" y3="-1.78932974" z3="8.83979021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60861946" y3="-2.56104532" z3="8.17484928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19241289" y3="-2.20293904" z3="9.86801918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2592871" y3="-1.49634121" z3="8.41874686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7126046" y3="-0.77337037" z3="9.1281377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23405646" y3="-0.99053429" z3="7.43642005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16201612" y3="-2.72792036" z3="8.30936784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14948582" y3="-2.41699742" z3="7.91680758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7355688" y3="-3.41750109" z3="7.55612121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36712633" y3="-3.4838554" z3="9.62222291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75762626" y3="-2.81145271" z3="10.40903808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4206211" y3="-3.91312379" z3="9.99374657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08592916" y3="-4.31465652" z3="9.50056389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53897354" y3="-1.7591185" z3="6.55256115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27574352" y3="0.04090034" z3="7.4048779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54338511" y3="0.79714061" z3="7.09821678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28048757" y3="0.3559373" z3="5.8000931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49148103" y3="0.85401582" z3="5.21507974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24513316" y3="0.48354893" z3="5.271594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0375102" y3="-0.72026461" z3="5.84334916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33047453" y3="0.95208482" z3="7.20551595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50020104" y3="2.04230473" z3="7.1339326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19698418" y3="0.52499511" z3="7.74821117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06724998" y3="0.68703069" z3="8.03013725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82040099" y3="-0.38901606" z3="7.95976324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27342916" y3="0.89687613" z3="9.09845867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86279909" y3="1.55585319" z3="7.61395072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9112027" y3="2.28334857" z3="6.60990829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25384437" y3="1.88694596" z3="8.49512696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4718,.4264,1.9119;-1.7143,-.3499,1.6912;-1.9954,1.1798,2.5631;-2.7353,.9238,.9593;-3.7011,-.1851,2.5848;-4.2097,-.857,1.866;-4.4229,.6207,2.8195;-3.3971,-.9593,3.8694;-2.7483,-1.8271,3.6361;-4.3291,-1.3905,4.2699;-2.755,-.1167,4.9658;-3.2317,.8859,5.0349;-1.69,.0809,4.7421;-2.8606,-.7268,6.3682;-2.1054,-.561,8.7765;-3.0909,-.8792,9.1664;-1.7293,.2121,9.4782;-1.1798,-1.7893,8.8398;-1.6086,-2.561,8.1748;-1.1924,-2.2029,9.868;.2593,-1.4963,8.4187;.7126,-.7734,9.1281;.2341,-.9905,7.4364;1.162,-2.7279,8.3094;2.1495,-2.417,7.9168;.7356,-3.4175,7.5561;1.3671,-3.4839,9.6222;1.7576,-2.8115,10.409;.4206,-3.9131,9.9937;2.0859,-4.3147,9.5006;-3.539,-1.7591,6.5526;-2.2757,.0409,7.4049;-1.5434,.7971,7.0982;-6.2805,.3559,5.8001;-5.4915,.854,5.2151;-7.2451,.4835,5.2716;-6.0375,-.7203,5.8433;-6.3305,.9521,7.2055;-6.5002,2.0423,7.1339;-7.197,.525,7.7482;-5.0672,.687,8.0301;-4.8204,-.389,7.9598;-5.2734,.8969,9.0985;-3.8628,1.5559,7.614;-3.9112,2.2833,6.6099;-3.2538,1.8869,8.4951;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722738846240</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">0.001249244889 0.000237185767 0.028111494870 0.008519639885</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="132">-0.038178662 -0.000390376 0.000007305 0.000416094 0.000973550 0.001401479 0.002103288 0.002543679 0.002728629 0.003047813 0.004568396 0.006430889 0.006883749 0.007816210 0.009545085 0.011208136 0.011775089 0.013523466 0.015392362 0.017901286 0.018994846 0.019812433 0.021064541 0.022272404 0.024826611 0.026811708 0.028330509 0.030784264 0.033908226 0.036286408 0.036875324 0.037334067 0.044081691 0.046411741 0.047400211 0.049308856 0.051477553 0.051845350 0.052685082 0.052786933 0.053749971 0.058240588 0.059334468 0.063159513 0.063586752 0.069215184 0.069947922 0.071086460 0.073356669 0.076565286 0.077487145 0.080344109 0.081123903 0.081855650 0.089468242 0.090157643 0.093164709 0.098585122 0.101670790 0.109698920 0.112433766 0.115591703 0.118028226 0.121990134 0.128445188 0.130308999 0.136719855 0.141292114 0.144755585 0.147815719 0.149221013 0.150312582 0.155921381 0.158974140 0.166334772 0.172767637 0.174466540 0.183953441 0.185911670 0.197328103 0.206743723 0.211479367 0.218213797 0.227913757 0.233687771 0.247751158 0.259158707 0.265208673 0.284286961 0.308665966 0.316923108 0.330522452 0.367470558 0.424510504 0.438433953 0.474787353 0.528398196 0.601000977 0.602778661 0.632256019 0.652663046 0.693453978 0.706070081 0.759706642 0.773569083 0.776043866 0.776516190 0.787962311 0.790086196 0.803969191 0.812086781 0.822476611 0.835921904 0.848774966 0.849550086 0.856335833 0.869549038 0.872591441 0.895659525 0.901044615 0.907520342 0.914904390 0.920767864 0.932399460 0.955767829 0.978210829 0.987101632 0.991926512 1.028230767 1.047181531 1.384018550 1.532174595</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">185</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45772204" y3="0.41606308" z3="1.90889795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71157654" y3="-0.37133309" z3="1.69340459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97383665" y3="1.16285192" z3="2.56151266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70723413" y3="0.91483924" z3="0.95501904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69760996" y3="-0.17636474" z3="2.57719468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.21244435" y3="-0.84254063" z3="1.85773127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.40919634" y3="0.63924488" z3="2.80748015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40897933" y3="-0.9521077" z3="3.86458161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7707967" y3="-1.82798812" z3="3.63602789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34781125" y3="-1.37051116" z3="4.26086714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76168156" y3="-0.11633503" z3="4.96260533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23322175" y3="0.88778953" z3="5.03489859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69610278" y3="0.07614594" z3="4.73897468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86898433" y3="-0.72989862" z3="6.36327643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11105462" y3="-0.57318288" z3="8.77170641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09541534" y3="-0.89823704" z3="9.15833359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74056332" y3="0.200101" z3="9.47652418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17992539" y3="-1.79611758" z3="8.83504738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6048386" y3="-2.57191007" z3="8.17102239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19225761" y3="-2.20976033" z3="9.86398968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25775319" y3="-1.4961663" z3="8.41510803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70699549" y3="-0.76922158" z3="9.12375792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23020429" y3="-0.99202792" z3="7.43315139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16793782" y3="-2.72528138" z3="8.31125747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1531986" y3="-2.41125558" z3="7.91720291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74433492" y3="-3.42142928" z3="7.56296338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37937003" y3="-3.47315934" z3="9.6276577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76781544" y3="-2.79274573" z3="10.40847596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.43568472" y3="-3.90496159" z3="10.00366547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10276145" y3="-4.30093064" z3="9.5115472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55203434" y3="-1.75970812" z3="6.54522686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28010866" y3="0.03214594" z3="7.4015308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54587242" y3="0.78715191" z3="7.0970272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28492505" y3="0.36211702" z3="5.80589592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49577444" y3="0.86009887" z3="5.22178566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24917113" y3="0.49127221" z3="5.27917601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04230873" y3="-0.71430966" z3="5.84754536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33236498" y3="0.95603514" z3="7.21184199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49947798" y3="2.04630399" z3="7.14283517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20005008" y3="0.53010956" z3="7.75397666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06980866" y3="0.68650519" z3="8.03527493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8290563" y3="-0.39076441" z3="7.96476261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27371259" y3="0.89684489" z3="9.10367629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86311324" y3="1.55251879" z3="7.61808787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91062396" y3="2.28303733" z3="6.61641183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25036959" y3="1.87752829" z3="8.49895001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4577,.4161,1.9089;-1.7116,-.3713,1.6934;-1.9738,1.1629,2.5615;-2.7072,.9148,.955;-3.6976,-.1764,2.5772;-4.2124,-.8425,1.8577;-4.4092,.6392,2.8075;-3.409,-.9521,3.8646;-2.7708,-1.828,3.636;-4.3478,-1.3705,4.2609;-2.7617,-.1163,4.9626;-3.2332,.8878,5.0349;-1.6961,.0761,4.739;-2.869,-.7299,6.3633;-2.1111,-.5732,8.7717;-3.0954,-.8982,9.1583;-1.7406,.2001,9.4765;-1.1799,-1.7961,8.835;-1.6048,-2.5719,8.171;-1.1923,-2.2098,9.864;.2578,-1.4962,8.4151;.707,-.7692,9.1238;.2302,-.992,7.4332;1.1679,-2.7253,8.3113;2.1532,-2.4113,7.9172;.7443,-3.4214,7.563;1.3794,-3.4732,9.6277;1.7678,-2.7927,10.4085;.4357,-3.905,10.0037;2.1028,-4.3009,9.5115;-3.552,-1.7597,6.5452;-2.2801,.0321,7.4015;-1.5459,.7872,7.097;-6.2849,.3621,5.8059;-5.4958,.8601,5.2218;-7.2492,.4913,5.2792;-6.0423,-.7143,5.8475;-6.3324,.956,7.2118;-6.4995,2.0463,7.1428;-7.2001,.5301,7.754;-5.0698,.6865,8.0353;-4.8291,-.3908,7.9648;-5.2737,.8968,9.1037;-3.8631,1.5525,7.6181;-3.9106,2.283,6.6164;-3.2504,1.8775,8.499;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722736032044</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">0.001820442548 0.000305268216 0.032367268755 0.008508847476</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="132">-0.038183756 -0.000131211 0.000053619 0.000418247 0.000992227 0.001407829 0.002159475 0.002553258 0.002746589 0.003071539 0.004569735 0.006439873 0.006888714 0.007818015 0.009544433 0.011213896 0.011789342 0.013564432 0.015397814 0.017900970 0.018995523 0.019813265 0.021073135 0.022272569 0.024828632 0.026813514 0.028331219 0.030788864 0.033908768 0.036291100 0.036876274 0.037348651 0.044083596 0.046431471 0.047408150 0.049312083 0.051477478 0.051849276 0.052690424 0.052801846 0.053782253 0.058247431 0.059394080 0.063166957 0.063588010 0.069224337 0.069985720 0.071087011 0.073357097 0.076567274 0.077528836 0.080348870 0.081203404 0.081859141 0.089471776 0.090179962 0.093185512 0.098601493 0.101681686 0.109700936 0.112436226 0.115591753 0.118028730 0.121991099 0.128446955 0.130311628 0.136722303 0.141292379 0.144756298 0.147827242 0.149251708 0.150314419 0.155925257 0.158977654 0.166336522 0.172770203 0.174498301 0.183956449 0.185932036 0.197331330 0.206763434 0.211480571 0.218271369 0.227923001 0.233692100 0.247756858 0.259258018 0.265217493 0.284289500 0.308668394 0.316933026 0.330520548 0.367480079 0.424511728 0.438464745 0.474803420 0.528412439 0.601036808 0.602784600 0.632259250 0.652702202 0.693513568 0.706073561 0.759706926 0.773970603 0.776044878 0.776519519 0.788026505 0.790111697 0.803969725 0.812107392 0.822560878 0.835923135 0.848806539 0.849562968 0.856345297 0.869562152 0.872632653 0.895670783 0.901065199 0.907522003 0.914913357 0.920772693 0.932433958 0.955775388 0.978210791 0.987110191 0.992011422 1.028244286 1.047187214 1.384025023 1.532183164</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">186</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43300405" y3="0.3990241" z3="1.91076064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68992087" y3="-0.39515569" z3="1.7046072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94763529" y3="1.14718583" z3="2.56115902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67486686" y3="0.89431097" z3="0.95138143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68276024" y3="-0.18035314" z3="2.57446838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19737837" y3="-0.84650689" z3="1.85476421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.38938091" y3="0.64277552" z3="2.79425681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41007483" y3="-0.95130231" z3="3.86828637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77417473" y3="-1.83227497" z3="3.64979376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35483581" y3="-1.36339135" z3="4.25884228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76713848" y3="-0.1134197" z3="4.96715211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24150344" y3="0.88988702" z3="5.03776235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70162833" y3="0.08162181" z3="4.74465277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87428072" y3="-0.72769966" z3="6.36759917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1149064" y3="-0.57430094" z3="8.77508985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09962611" y3="-0.89961697" z3="9.16173313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7436468" y3="0.19734452" z3="9.481413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18307732" y3="-1.7977134" z3="8.83375893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60894731" y3="-2.57010966" z3="8.16792932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19116808" y3="-2.21372307" z3="9.86154628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25323787" y3="-1.49555954" z3="8.40940161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70263479" y3="-0.76935595" z3="9.11717307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2213636" y3="-0.99066789" z3="7.42706328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16451582" y3="-2.72075161" z3="8.29901527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14691099" y3="-2.40437194" z3="7.89819141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73777912" y3="-3.41657744" z3="7.55165914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38504005" y3="-3.46900234" z3="9.61376665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77711332" y3="-2.79045779" z3="10.39433424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.44457943" y3="-3.90290006" z3="9.99445084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1087356" y3="-4.29552938" z3="9.49048662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55619914" y3="-1.75854159" z3="6.54805646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28500549" y3="0.03318107" z3="7.40628256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5520801" y3="0.78979446" z3="7.10236207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29209074" y3="0.36665675" z3="5.81159052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50422495" y3="0.86644455" z3="5.22671535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25791141" y3="0.49592512" z3="5.28615738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04898864" y3="-0.70916918" z3="5.8512794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33900444" y3="0.95820488" z3="7.21904744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50691497" y3="2.04879357" z3="7.15204496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20553952" y3="0.53101774" z3="7.76177715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0750809" y3="0.68805413" z3="8.04059479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83020765" y3="-0.38806028" z3="7.9667761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.2786989" y3="0.89547745" z3="9.10964588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8699969" y3="1.55543331" z3="7.62482276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91780174" y3="2.28572709" z3="6.62334558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25617897" y3="1.88010907" z3="8.50489071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.433,.399,1.9108;-1.6899,-.3952,1.7046;-1.9476,1.1472,2.5612;-2.6749,.8943,.9514;-3.6828,-.1804,2.5745;-4.1974,-.8465,1.8548;-4.3894,.6428,2.7943;-3.4101,-.9513,3.8683;-2.7742,-1.8323,3.6498;-4.3548,-1.3634,4.2588;-2.7671,-.1134,4.9672;-3.2415,.8899,5.0378;-1.7016,.0816,4.7447;-2.8743,-.7277,6.3676;-2.1149,-.5743,8.7751;-3.0996,-.8996,9.1617;-1.7436,.1973,9.4814;-1.1831,-1.7977,8.8338;-1.6089,-2.5701,8.1679;-1.1912,-2.2137,9.8615;.2532,-1.4956,8.4094;.7026,-.7694,9.1172;.2214,-.9907,7.4271;1.1645,-2.7208,8.299;2.1469,-2.4044,7.8982;.7378,-3.4166,7.5517;1.385,-3.469,9.6138;1.7771,-2.7905,10.3943;.4446,-3.9029,9.9945;2.1087,-4.2955,9.4905;-3.5562,-1.7585,6.5481;-2.285,.0332,7.4063;-1.5521,.7898,7.1024;-6.2921,.3667,5.8116;-5.5042,.8664,5.2267;-7.2579,.4959,5.2862;-6.049,-.7092,5.8513;-6.339,.9582,7.219;-6.5069,2.0488,7.152;-7.2055,.531,7.7618;-5.0751,.6881,8.0406;-4.8302,-.3881,7.9668;-5.2787,.8955,9.1096;-3.87,1.5554,7.6248;-3.9178,2.2857,6.6233;-3.2562,1.8801,8.5049;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722737762859</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">0.000742505697 0.000234715917 0.021859366781 0.008496968224</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="132">-0.038191611 -0.000164501 0.000097512 0.000429598 0.001022815 0.001410053 0.002228973 0.002559208 0.002745780 0.003076764 0.004571387 0.006444722 0.006890574 0.007818496 0.009547614 0.011217092 0.011799639 0.013587242 0.015399954 0.017900401 0.018999194 0.019815761 0.021078609 0.022272501 0.024829192 0.026814159 0.028334111 0.030788651 0.033910963 0.036290937 0.036876406 0.037359897 0.044083602 0.046448075 0.047409603 0.049314330 0.051478178 0.051855377 0.052697034 0.052804241 0.053801269 0.058269741 0.059404116 0.063168661 0.063590037 0.069230690 0.069997088 0.071087292 0.073358759 0.076567656 0.077558139 0.080358190 0.081254724 0.081860958 0.089474106 0.090200312 0.093203470 0.098607395 0.101683424 0.109706577 0.112438671 0.115591820 0.118029718 0.121992072 0.128446971 0.130319069 0.136726106 0.141292349 0.144759056 0.147838855 0.149281861 0.150315381 0.155950687 0.158979644 0.166337858 0.172768832 0.174510289 0.183957415 0.185937103 0.197334497 0.206778181 0.211483012 0.218346846 0.227924539 0.233701462 0.247768386 0.259321656 0.265218577 0.284291382 0.308667609 0.316957570 0.330520886 0.367504650 0.424524231 0.438471945 0.474806110 0.528430273 0.601042929 0.602794265 0.632266256 0.652703864 0.693521228 0.706073774 0.759709820 0.774057910 0.776067399 0.776556344 0.788069943 0.790119403 0.803973752 0.812135387 0.822606966 0.835932150 0.848818467 0.849565754 0.856352469 0.869563633 0.872640892 0.895675292 0.901123515 0.907523876 0.914927085 0.920775132 0.932482921 0.955791941 0.978212652 0.987115912 0.992030752 1.028297518 1.047192406 1.384027771 1.532187716</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">187</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.42019238" y3="0.38846955" z3="1.91293888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.67443685" y3="-0.40544046" z3="1.72156368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94232174" y3="1.14393898" z3="2.55999481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65369237" y3="0.8724516" z3="0.94722041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67227137" y3="-0.18809746" z3="2.57207549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18127928" y3="-0.85983302" z3="1.85377184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.3820672" y3="0.63444516" z3="2.78300834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40530349" y3="-0.95047775" z3="3.87191109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76810341" y3="-1.83189751" z3="3.66182527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35139822" y3="-1.36028532" z3="4.25965404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76777453" y3="-0.10628933" z3="4.96915237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24791585" y3="0.89436626" z3="5.03854378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7031733" y3="0.0944007" z3="4.74680898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8718553" y3="-0.71909274" z3="6.37006344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11032106" y3="-0.56112565" z3="8.77680916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09338478" y3="-0.88452313" z3="9.16823517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73460216" y3="0.21026454" z3="9.48091064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1810663" y3="-1.78613743" z3="8.83226229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61119559" y3="-2.55792564" z3="8.16748427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18852761" y3="-2.20299323" z3="9.85948052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25526427" y3="-1.48850142" z3="8.40579937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71089708" y3="-0.76709282" z3="9.11570785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22494368" y3="-0.97890678" z3="7.42629823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15938318" y3="-2.72016654" z3="8.28891085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1446654" y3="-2.40707231" z3="7.89394474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73048379" y3="-3.40818707" z3="7.53627048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37051003" y3="-3.47970802" z3="9.59834079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76424628" y3="-2.80780528" z3="10.38374858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42599313" y3="-3.910356" z3="9.97333488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.089309" y3="-4.31011072" z3="9.47252469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54972919" y3="-1.75229374" z3="6.5523084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28550706" y3="0.04537371" z3="7.40786586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55515289" y3="0.8039242" z3="7.10240919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29733755" y3="0.36245283" z3="5.81788512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51157565" y3="0.86499719" z3="5.23288847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26392635" y3="0.49099738" z3="5.294375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05182736" y3="-0.71348567" z3="5.85511656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34272258" y3="0.95131761" z3="7.2264368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51432443" y3="2.04145407" z3="7.16188839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20657292" y3="0.51986933" z3="7.76984078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07623623" y3="0.683774" z3="8.04482147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82974502" y3="-0.39186967" z3="7.96831067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27761362" y3="0.88758431" z3="9.11511642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87521836" y3="1.55709848" z3="7.627022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92792531" y3="2.28777719" z3="6.62569171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26336735" y3="1.88517386" z3="8.50731651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4202,.3885,1.9129;-1.6744,-.4054,1.7216;-1.9423,1.1439,2.56;-2.6537,.8725,.9472;-3.6723,-.1881,2.5721;-4.1813,-.8598,1.8538;-4.3821,.6344,2.783;-3.4053,-.9505,3.8719;-2.7681,-1.8319,3.6618;-4.3514,-1.3603,4.2597;-2.7678,-.1063,4.9692;-3.2479,.8944,5.0385;-1.7032,.0944,4.7468;-2.8719,-.7191,6.3701;-2.1103,-.5611,8.7768;-3.0934,-.8845,9.1682;-1.7346,.2103,9.4809;-1.1811,-1.7861,8.8323;-1.6112,-2.5579,8.1675;-1.1885,-2.203,9.8595;.2553,-1.4885,8.4058;.7109,-.7671,9.1157;.2249,-.9789,7.4263;1.1594,-2.7202,8.2889;2.1447,-2.4071,7.8939;.7305,-3.4082,7.5363;1.3705,-3.4797,9.5983;1.7642,-2.8078,10.3837;.426,-3.9104,9.9733;2.0893,-4.3101,9.4725;-3.5497,-1.7523,6.5523;-2.2855,.0454,7.4079;-1.5552,.8039,7.1024;-6.2973,.3625,5.8179;-5.5116,.865,5.2329;-7.2639,.491,5.2944;-6.0518,-.7135,5.8551;-6.3427,.9513,7.2264;-6.5143,2.0415,7.1619;-7.2066,.5199,7.7698;-5.0762,.6838,8.0448;-4.8297,-.3919,7.9683;-5.2776,.8876,9.1151;-3.8752,1.5571,7.627;-3.9279,2.2878,6.6257;-3.2634,1.8852,8.5073;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722739064116</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">0.000869006627 0.000175565441 0.033545598521 0.008511802945</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="132">-0.037547641 -0.000236278 -0.000035029 0.000499331 0.001083219 0.001394302 0.002415026 0.002538952 0.002767104 0.003079395 0.004580833 0.006430723 0.006894911 0.007818241 0.009521544 0.011207174 0.011766445 0.013599124 0.015412241 0.017906462 0.018997189 0.019813630 0.021066136 0.022243572 0.024829728 0.026813283 0.028335985 0.030784453 0.033918149 0.036290933 0.036881828 0.037373603 0.044085935 0.046469214 0.047402290 0.049311639 0.051487394 0.051854955 0.052697798 0.052798538 0.053800155 0.058303109 0.059398930 0.063170926 0.063590604 0.069237594 0.070007750 0.071088145 0.073364447 0.076566926 0.077675981 0.080370588 0.081211898 0.081861629 0.089475342 0.090205739 0.093194697 0.098606593 0.101687793 0.109711625 0.112435941 0.115594144 0.118029542 0.121996447 0.128454683 0.130328931 0.136728159 0.141294036 0.144807188 0.147838916 0.149307195 0.150311217 0.155968535 0.159001383 0.166337392 0.172776393 0.174518643 0.183961812 0.185951919 0.197344123 0.206751600 0.211476307 0.218463519 0.227929917 0.233704317 0.247775294 0.259428000 0.265236940 0.284269372 0.308668640 0.316921276 0.330527903 0.367550067 0.424582157 0.438465760 0.474861968 0.528443665 0.601047071 0.602815551 0.632270287 0.652726517 0.693518124 0.706084097 0.759713928 0.774101200 0.776076952 0.776568497 0.788139725 0.790124748 0.803984528 0.812154766 0.822602405 0.835934204 0.848818324 0.849608859 0.856352057 0.869572254 0.872650738 0.895747093 0.901154025 0.907549420 0.914949163 0.920780952 0.932545687 0.955789753 0.978214985 0.987121971 0.992059237 1.028306270 1.047205822 1.384030774 1.532189440</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">188</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.44008364" y3="0.40143168" z3="1.91264672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68534777" y3="-0.3823783" z3="1.71216967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.96711687" y3="1.16005255" z3="2.56002866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68723796" y3="0.88736458" z3="0.95063037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68111618" y3="-0.19362212" z3="2.57754152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18616565" y3="-0.8694679" z3="1.85999225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.39963322" y3="0.6195011" z3="2.79538788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39673119" y3="-0.95688768" z3="3.87317429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75119822" y3="-1.83079364" z3="3.65584634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33569921" y3="-1.37854691" z3="4.26689968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7611018" y3="-0.10868862" z3="4.96854371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24466403" y3="0.8904879" z3="5.03637036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69746859" y3="0.09569547" z3="4.74509376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86287786" y3="-0.71892025" z3="6.37087772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10612123" y3="-0.55219814" z3="8.77859735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09075661" y3="-0.87036289" z3="9.17200068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72800297" y3="0.22169006" z3="9.47899085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18109031" y3="-1.7801747" z3="8.83993747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61177318" y3="-2.55199889" z3="8.1764263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19221217" y3="-2.19376107" z3="9.86881555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25692918" y3="-1.48729236" z3="8.41594374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71455634" y3="-0.7727724" z3="9.13019445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22812503" y3="-0.97259707" z3="7.43894558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15587763" y3="-2.72114831" z3="8.2924052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1434211" y3="-2.40999947" z3="7.90138434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72532477" y3="-3.40161001" z3="7.53333214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36155766" y3="-3.49026557" z3="9.59741126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75566419" y3="-2.82651625" z3="10.38990212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4146624" y3="-3.92010071" z3="9.96609639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07776398" y3="-4.3225065" z3="9.46663109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53793202" y3="-1.75357398" z3="6.55538088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27922789" y3="0.0496125" z3="7.40727615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55011605" y3="0.80892652" z3="7.10089481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29061546" y3="0.35862363" z3="5.81130083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50401484" y3="0.86114104" z3="5.22723687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.256975" y3="0.48716453" z3="5.28710279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04552924" y3="-0.71670786" z3="5.84818744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33791825" y3="0.94788871" z3="7.21983567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51113502" y3="2.03742165" z3="7.15511804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20174734" y3="0.51578578" z3="7.76349618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07142206" y3="0.6826612" z3="8.03856307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82132643" y3="-0.39215945" z3="7.96151266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27412245" y3="0.88544351" z3="9.10893717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87178477" y3="1.55791615" z3="7.62121251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92528613" y3="2.28637568" z3="6.61815826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2622995" y3="1.89032307" z3="8.50145745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4401,.4014,1.9126;-1.6853,-.3824,1.7122;-1.9671,1.1601,2.56;-2.6872,.8874,.9506;-3.6811,-.1936,2.5775;-4.1862,-.8695,1.86;-4.3996,.6195,2.7954;-3.3967,-.9569,3.8732;-2.7512,-1.8308,3.6558;-4.3357,-1.3785,4.2669;-2.7611,-.1087,4.9685;-3.2447,.8905,5.0364;-1.6975,.0957,4.7451;-2.8629,-.7189,6.3709;-2.1061,-.5522,8.7786;-3.0908,-.8704,9.172;-1.728,.2217,9.479;-1.1811,-1.7802,8.8399;-1.6118,-2.552,8.1764;-1.1922,-2.1938,9.8688;.2569,-1.4873,8.4159;.7146,-.7728,9.1302;.2281,-.9726,7.4389;1.1559,-2.7211,8.2924;2.1434,-2.41,7.9014;.7253,-3.4016,7.5333;1.3616,-3.4903,9.5974;1.7557,-2.8265,10.3899;.4147,-3.9201,9.9661;2.0778,-4.3225,9.4666;-3.5379,-1.7536,6.5554;-2.2792,.0496,7.4073;-1.5501,.8089,7.1009;-6.2906,.3586,5.8113;-5.504,.8611,5.2272;-7.257,.4872,5.2871;-6.0455,-.7167,5.8482;-6.3379,.9479,7.2198;-6.5111,2.0374,7.1551;-7.2017,.5158,7.7635;-5.0714,.6827,8.0386;-4.8213,-.3922,7.9615;-5.2741,.8854,9.1089;-3.8718,1.5579,7.6212;-3.9253,2.2864,6.6182;-3.2623,1.8903,8.5015;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722740196343</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">0.001035009368 0.000217751145 0.029046030554 0.008522607998</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="132">-0.037607622 -0.000987432 0.000060959 0.000400073 0.001094047 0.001520347 0.002415765 0.002563074 0.002828139 0.003084114 0.004583684 0.006431632 0.006910052 0.007814367 0.009520304 0.011200635 0.011759145 0.013604037 0.015408089 0.017943439 0.019004315 0.019816738 0.021061783 0.022235226 0.024840551 0.026818797 0.028342114 0.030792950 0.033916689 0.036290769 0.036896344 0.037372144 0.044111120 0.046473226 0.047420240 0.049312744 0.051524464 0.051867238 0.052705092 0.052794890 0.053872914 0.058319943 0.059429916 0.063179125 0.063595877 0.069239014 0.070007398 0.071088433 0.073367397 0.076566271 0.077789259 0.080388774 0.081292889 0.081858997 0.089474633 0.090244498 0.093209921 0.098607093 0.101707619 0.109742179 0.112437172 0.115619023 0.118038903 0.122017064 0.128453179 0.130342508 0.136734331 0.141309244 0.144880920 0.147938582 0.149397701 0.150313299 0.156007951 0.159154839 0.166335558 0.172816582 0.174530854 0.184004878 0.185963829 0.197341190 0.206846115 0.211528278 0.218511311 0.227938018 0.233743562 0.247779649 0.259432777 0.265246765 0.284290572 0.308721480 0.316941267 0.330561850 0.367585548 0.424613668 0.438503731 0.475058490 0.528479264 0.601056445 0.602836762 0.632292441 0.652740389 0.693550520 0.706093810 0.759731625 0.774212256 0.776211772 0.776729397 0.788141429 0.790132760 0.803986605 0.812323463 0.822605641 0.835995919 0.848826016 0.849613140 0.856352761 0.869610086 0.872654375 0.895766051 0.901153850 0.907615083 0.914954339 0.920828340 0.932925297 0.955808569 0.978217909 0.987147278 0.992074880 1.028842644 1.047550331 1.384038705 1.532201233</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">189</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45489828" y3="0.41951982" z3="1.91665337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69031816" y3="-0.35333227" z3="1.71084878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.99155186" y3="1.17999887" z3="2.56870256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70835247" y3="0.90829811" z3="0.95806342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68808819" y3="-0.19463292" z3="2.57861431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18583814" y3="-0.87191316" z3="1.85743393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.41589374" y3="0.60861138" z3="2.80212167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39391484" y3="-0.96202222" z3="3.86928808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74279188" y3="-1.83007805" z3="3.64536673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32829812" y3="-1.39195532" z3="4.26421122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76076297" y3="-0.1145488" z3="4.96666428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24376638" y3="0.88488594" z3="5.03450219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69661899" y3="0.0899139" z3="4.74625586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86634344" y3="-0.72488351" z3="6.36871204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10878225" y3="-0.56149147" z3="8.7767483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0923717" y3="-0.88187999" z3="9.16672858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73279085" y3="0.21000371" z3="9.47937154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18222745" y3="-1.78878253" z3="8.83644938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61264873" y3="-2.56069996" z3="8.17150885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19247733" y3="-2.20402746" z3="9.86394434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25564545" y3="-1.49459962" z3="8.41244387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71178404" y3="-0.77111134" z3="9.12165044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22872899" y3="-0.98773167" z3="7.43108155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15865026" y3="-2.72657353" z3="8.30044677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14471581" y3="-2.41563109" z3="7.90411126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72953025" y3="-3.41695057" z3="7.54976124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36886009" y3="-3.48210629" z3="9.61253731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76398612" y3="-2.80868284" z3="10.39582986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42293486" y3="-3.90920561" z3="9.98978398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08595718" y3="-4.31335106" z3="9.48947386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54523414" y3="-1.75690735" z3="6.55263372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28113555" y3="0.04225164" z3="7.40595083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54753368" y3="0.79718634" z3="7.09917265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.2878803" y3="0.36215616" z3="5.80787898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50211125" y3="0.86287958" z3="5.22092839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25456499" y3="0.48863478" z3="5.28332205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04194265" y3="-0.71451268" z3="5.84924853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33393844" y3="0.95514417" z3="7.21443444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50437938" y3="2.04592557" z3="7.14517592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19897252" y3="0.52674493" z3="7.75757157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06876254" y3="0.68845371" z3="8.03576955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82491794" y3="-0.38802752" z3="7.96400989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27142873" y3="0.89669078" z3="9.1049376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86475204" y3="1.55680013" z3="7.61686828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91414724" y3="2.28453736" z3="6.61313798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25432467" y3="1.88745818" z3="8.49753831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4549,.4195,1.9167;-1.6903,-.3533,1.7108;-1.9916,1.18,2.5687;-2.7084,.9083,.9581;-3.6881,-.1946,2.5786;-4.1858,-.8719,1.8574;-4.4159,.6086,2.8021;-3.3939,-.962,3.8693;-2.7428,-1.8301,3.6454;-4.3283,-1.392,4.2642;-2.7608,-.1145,4.9667;-3.2438,.8849,5.0345;-1.6966,.0899,4.7463;-2.8663,-.7249,6.3687;-2.1088,-.5615,8.7767;-3.0924,-.8819,9.1667;-1.7328,.21,9.4794;-1.1822,-1.7888,8.8364;-1.6126,-2.5607,8.1715;-1.1925,-2.204,9.8639;.2556,-1.4946,8.4124;.7118,-.7711,9.1217;.2287,-.9877,7.4311;1.1587,-2.7266,8.3004;2.1447,-2.4156,7.9041;.7295,-3.417,7.5498;1.3689,-3.4821,9.6125;1.764,-2.8087,10.3958;.4229,-3.9092,9.9898;2.086,-4.3134,9.4895;-3.5452,-1.7569,6.5526;-2.2811,.0423,7.406;-1.5475,.7972,7.0992;-6.2879,.3622,5.8079;-5.5021,.8629,5.2209;-7.2546,.4886,5.2833;-6.0419,-.7145,5.8492;-6.3339,.9551,7.2144;-6.5044,2.0459,7.1452;-7.199,.5267,7.7576;-5.0688,.6885,8.0358;-4.8249,-.388,7.964;-5.2714,.8967,9.1049;-3.8648,1.5568,7.6169;-3.9141,2.2845,6.6131;-3.2543,1.8875,8.4975;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722735062861</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">0.001871546862 0.000392798833 0.025668344825 0.008526980012</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="132">-0.037534895 -0.000274829 0.000132394 0.000405601 0.001097098 0.001504781 0.002418961 0.002577273 0.002846337 0.003093808 0.004567604 0.006420922 0.006919550 0.007815337 0.009518827 0.011202809 0.011752573 0.013602265 0.015415334 0.017947606 0.019011013 0.019817226 0.021068420 0.022230995 0.024845697 0.026822456 0.028348761 0.030800555 0.033916217 0.036290822 0.036913776 0.037372520 0.044123730 0.046477166 0.047425001 0.049314698 0.051545923 0.051878666 0.052708604 0.052797169 0.053869758 0.058319908 0.059453341 0.063194520 0.063598489 0.069237570 0.070007375 0.071089227 0.073372556 0.076566443 0.077810395 0.080410956 0.081318375 0.081859011 0.089476145 0.090263975 0.093207134 0.098607015 0.101717988 0.109754937 0.112441873 0.115652525 0.118041363 0.122033900 0.128452302 0.130343267 0.136743328 0.141317681 0.144945635 0.147992411 0.149462074 0.150318793 0.156051847 0.159207691 0.166335545 0.172863731 0.174535916 0.184029276 0.185967874 0.197345752 0.206905189 0.211548419 0.218516190 0.227936333 0.233768058 0.247763414 0.259440413 0.265275130 0.284288345 0.308755648 0.316952424 0.330603346 0.367649641 0.424627342 0.438560139 0.475149170 0.528521771 0.601069136 0.602862575 0.632306648 0.652749621 0.693575842 0.706096767 0.759748312 0.774243652 0.776276265 0.777060369 0.788148944 0.790160776 0.803988653 0.812439459 0.822607860 0.836028654 0.848842212 0.849614540 0.856358106 0.869634493 0.872658602 0.895810570 0.901156726 0.907671626 0.914955052 0.920890675 0.933382594 0.955832926 0.978217994 0.987165590 0.992075070 1.029211551 1.047683022 1.384090230 1.532209114</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">190</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45110365" y3="0.41831832" z3="1.91540075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69461191" y3="-0.36150054" z3="1.70860681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.9804732" y3="1.17253382" z3="2.56922263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69954138" y3="0.91151355" z3="0.95745669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69044105" y3="-0.1848461" z3="2.57497663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19379289" y3="-0.85579299" z3="1.85191265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.41035882" y3="0.62483263" z3="2.7990195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40497455" y3="-0.95735416" z3="3.86466815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76144015" y3="-1.83059647" z3="3.64001851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34369965" y3="-1.37999479" z3="4.25722989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7659601" y3="-0.11742644" z3="4.96437451">
                           <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="a13" x3="-1.70073767" y3="0.08076196" z3="4.74340124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87404596" y3="-0.73086678" z3="6.36494649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10085751" y3="-0.9008548" z3="9.15961737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74341789" y3="0.19534427" z3="9.47779906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18496381" y3="-1.80132246" z3="8.83394776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6101796" y3="-2.57574509" z3="8.16989638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19512475" y3="-2.21525556" z3="9.86293154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25204486" y3="-1.50054164" z3="8.4110754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70011303" y3="-0.77293336" z3="9.11805126">
                           <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="a24" x3="1.16420465" y3="-2.72647341" z3="8.3056567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14555973" y3="-2.41157326" z3="7.90251446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7367769" y3="-3.42633772" z3="7.56246572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38814613" y3="-3.46736836" z3="9.62420177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78416746" y3="-2.78471719" z3="10.39953855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.44860321" y3="-3.89780792" z3="10.01050941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11021599" y3="-4.29591728" z3="9.50343919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55817282" y3="-1.7599564" z3="6.54668512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28410768" y3="0.03024261" z3="7.4034334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54781339" y3="0.78333588" z3="7.09916786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28649231" y3="0.36751451" z3="5.80759005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49930266" y3="0.86670094" z3="5.2216913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25237872" y3="0.49427365" z3="5.28267916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04135796" y3="-0.70759022" z3="5.84883591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33332576" y3="0.9621682" z3="7.21357492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49918019" y3="2.05212703" z3="7.14405611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20142045" y3="0.53788115" z3="7.75713734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07105542" y3="0.69136633" z3="8.03680224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83016688" y3="-0.38609458" z3="7.96726931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27497172" y3="0.90310239" z3="9.10496816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8622881" y3="1.55402438" z3="7.61931096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90920143" y3="2.28402918" z3="6.61685412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24935671" y3="1.87954101" z3="8.49971745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4511,.4183,1.9154;-1.6946,-.3615,1.7086;-1.9805,1.1725,2.5692;-2.6995,.9115,.9575;-3.6904,-.1848,2.575;-4.1938,-.8558,1.8519;-4.4104,.6248,2.799;-3.405,-.9574,3.8647;-2.7614,-1.8306,3.64;-4.3437,-1.38,4.2572;-2.766,-.1174,4.9644;-3.2427,.8847,5.0346;-1.7007,.0808,4.7434;-2.874,-.7309,6.3649;-2.1155,-.5772,8.7725;-3.1009,-.9009,9.1596;-1.7434,.1953,9.4778;-1.185,-1.8013,8.8339;-1.6102,-2.5757,8.1699;-1.1951,-2.2153,9.8629;.252,-1.5005,8.4111;.7001,-.7729,9.1181;.2207,-.9978,7.4281;1.1642,-2.7265,8.3057;2.1456,-2.4116,7.9025;.7368,-3.4263,7.5625;1.3881,-3.4674,9.6242;1.7842,-2.7847,10.3995;.4486,-3.8978,10.0105;2.1102,-4.2959,9.5034;-3.5582,-1.76,6.5467;-2.2841,.0302,7.4034;-1.5478,.7833,7.0992;-6.2865,.3675,5.8076;-5.4993,.8667,5.2217;-7.2524,.4943,5.2827;-6.0414,-.7076,5.8488;-6.3333,.9622,7.2136;-6.4992,2.0521,7.1441;-7.2014,.5379,7.7571;-5.0711,.6914,8.0368;-4.8302,-.3861,7.9673;-5.275,.9031,9.105;-3.8623,1.554,7.6193;-3.9092,2.284,6.6169;-3.2494,1.8795,8.4997;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722734590841</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">0.001252756344 0.000287976786 0.025143827951 0.008532761833</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="132">-0.037529626 -0.000171987 0.000053732 0.000342715 0.001096187 0.001500738 0.002419285 0.002597142 0.002872155 0.003157716 0.004599424 0.006421982 0.006918094 0.007815441 0.009529194 0.011216824 0.011752318 0.013610751 0.015423070 0.017967443 0.019008420 0.019842780 0.021077481 0.022222928 0.024848200 0.026831144 0.028355068 0.030806670 0.033918395 0.036290293 0.036923245 0.037379619 0.044139498 0.046498697 0.047457034 0.049316171 0.051555815 0.051909146 0.052711486 0.052803428 0.053887039 0.058326974 0.059486016 0.063200724 0.063596995 0.069238516 0.070022373 0.071094500 0.073391556 0.076568961 0.077864106 0.080424802 0.081386680 0.081862230 0.089478627 0.090289199 0.093215136 0.098611269 0.101734474 0.109779298 0.112450963 0.115677477 0.118046009 0.122040270 0.128455775 0.130347986 0.136750672 0.141325200 0.144952278 0.148042633 0.149542798 0.150319867 0.156093228 0.159254469 0.166337688 0.172916460 0.174548572 0.184034269 0.185979433 0.197352434 0.206962711 0.211551586 0.218560135 0.227943378 0.233807581 0.247766317 0.259473573 0.265282069 0.284290441 0.308762461 0.316975386 0.330616358 0.367659905 0.424637762 0.438643287 0.475176618 0.528586952 0.601104289 0.602867297 0.632317859 0.652758152 0.693609183 0.706104514 0.759778565 0.774342245 0.776286641 0.777300578 0.788164654 0.790187495 0.803989614 0.812459170 0.822634358 0.836039639 0.848875684 0.849637112 0.856391750 0.869634660 0.872665122 0.895896108 0.901182843 0.907673658 0.914960812 0.920921248 0.933526895 0.955860249 0.978221135 0.987166071 0.992096942 1.029365570 1.047798256 1.384153866 1.532237695</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">191</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70651342" y3="-0.36988695" z3="1.69642894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97711412" y3="1.16545107" z3="2.56009699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71086608" y3="0.90903148" z3="0.95430632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69426886" y3="-0.1831922" z3="2.57951755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20550062" y3="-0.85325547" z3="1.8611795">
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40253951" y3="-0.95471099" z3="3.86832215">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7593701" y3="-1.82772294" z3="3.64164043">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33923958" y3="-1.37778383" z3="4.26506829">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18017319" y3="-1.78920536" z3="8.83784104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60733212" y3="-2.56225342" z3="8.17332352">
                           <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="a21" x3="0.25850255" y3="-1.49361348" z3="8.41735969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.162961" y3="-2.72446501" z3="8.30599004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14997266" y3="-2.41200351" z3="7.91437859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73697303" y3="-3.41324998" z3="7.55185244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75902455" y3="-2.80986101" z3="10.40540272">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08957373" y3="-4.31157241" z3="9.49544414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54316466" y3="-1.75722916" z3="6.55006653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27797066" y3="0.04064122" z3="7.40381587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54603717" y3="0.79748999" z3="7.09823614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49597842" y3="0.85727025" z3="5.22182746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24955201" y3="0.48695746" z3="5.27919903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0414011" y3="-0.71766051" z3="5.84660087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33308453" y3="0.95138993" z3="7.2124807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50284763" y3="2.04127942" z3="7.14401278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19915372" y3="0.52323039" z3="7.75567714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0689781" y3="0.68481313" z3="8.03464141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82278398" y3="-0.3911828" z3="7.96181248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27317883" y3="0.89239858" z3="9.10357096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86525241" y3="1.55480991" z3="7.61810568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91544798" y3="2.28422703" z3="6.61551272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25480548" y3="1.88401683" z3="8.49889261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4572,.414,1.9099;-1.7065,-.3699,1.6964;-1.9771,1.1655,2.5601;-2.7109,.909,.9543;-3.6943,-.1832,2.5795;-4.2055,-.8533,1.8612;-4.4095,.6296,2.8076;-3.4025,-.9547,3.8683;-2.7594,-1.8277,3.6416;-4.3392,-1.3778,4.2651;-2.76,-.1133,4.9649;-3.237,.8887,5.0352;-1.6955,.0847,4.7407;-2.8642,-.725,6.3666;-2.1075,-.5627,8.7746;-3.0926,-.8833,9.1642;-1.733,.2109,9.4771;-1.1802,-1.7892,8.8378;-1.6073,-2.5623,8.1733;-1.1928,-2.2028,9.8666;.2585,-1.4936,8.4174;.7108,-.7722,9.1286;.2317,-.9855,7.4368;1.163,-2.7245,8.306;2.15,-2.412,7.9144;.737,-3.4132,7.5519;1.3694,-3.4819,9.6179;1.759,-2.8099,10.4054;.4237,-3.9131,9.9886;2.0896,-4.3116,9.4954;-3.5432,-1.7572,6.5501;-2.278,.0406,7.4038;-1.546,.7975,7.0982;-6.2847,.3583,5.806;-5.496,.8573,5.2218;-7.2496,.487,5.2792;-6.0414,-.7177,5.8466;-6.3331,.9514,7.2125;-6.5028,2.0413,7.144;-7.1992,.5232,7.7557;-5.069,.6848,8.0346;-4.8228,-.3912,7.9618;-5.2732,.8924,9.1036;-3.8653,1.5548,7.6181;-3.9154,2.2842,6.6155;-3.2548,1.884,8.4989;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722742400875</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
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               <array dataType="xsd:double" dictRef="g:value" size="4">0.000560957452 0.000136897084 0.033239456810 0.008539308214</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="132">-0.037506723 -0.000171362 0.000164526 0.000389621 0.001075763 0.001476597 0.002414691 0.002600819 0.002871906 0.003188519 0.004589003 0.006408162 0.006918959 0.007813474 0.009547408 0.011209087 0.011751904 0.013621890 0.015430366 0.017984037 0.018981957 0.019845744 0.021085302 0.022204740 0.024846618 0.026836231 0.028357905 0.030806668 0.033917814 0.036290701 0.036930312 0.037386431 0.044154750 0.046513993 0.047476353 0.049321476 0.051569034 0.051930744 0.052714908 0.052807046 0.053896748 0.058343952 0.059503482 0.063188828 0.063594187 0.069242299 0.070032437 0.071089821 0.073409331 0.076570600 0.077915969 0.080433508 0.081420093 0.081861700 0.089477708 0.090301156 0.093219307 0.098612974 0.101744002 0.109790832 0.112456022 0.115705441 0.118051172 0.122041699 0.128457381 0.130349341 0.136752933 0.141329257 0.144960329 0.148072648 0.149605086 0.150317934 0.156125317 0.159271252 0.166337322 0.172969225 0.174557285 0.184046075 0.185989264 0.197355604 0.207015174 0.211561805 0.218622767 0.227959136 0.233827839 0.247780590 0.259545564 0.265281562 0.284294040 0.308772258 0.316985018 0.330635470 0.367665038 0.424653649 0.438693119 0.475219139 0.528642843 0.601137126 0.602870497 0.632328506 0.652765013 0.693628967 0.706110504 0.759811232 0.774435875 0.776292751 0.777486074 0.788188068 0.790213028 0.803990234 0.812488488 0.822645315 0.836059898 0.848898790 0.849645617 0.856428043 0.869638076 0.872665981 0.895979448 0.901209085 0.907673943 0.914970371 0.920952834 0.933659337 0.955883326 0.978229470 0.987166552 0.992103145 1.029462280 1.047848490 1.384214007 1.532259618</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">192</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43718534" y3="0.39732734" z3="1.90596931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69987126" y3="-0.401167" z3="1.69561796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94387466" y3="1.14243369" z3="2.55445238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68043631" y3="0.8940739" z3="0.94825811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68678099" y3="-0.17540003" z3="2.57563326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20842769" y3="-0.8392373" z3="1.85843048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.38866053" y3="0.65114291" z3="2.79916455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41160525" y3="-0.94777067" z3="3.86810624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77873516" y3="-1.83016321" z3="3.64672208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3562427" y3="-1.35755594" z3="4.26109667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76317863" y3="-0.11236297" z3="4.96604774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2337455" y3="0.8929523" z3="5.03797008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69690088" y3="0.07838386" z3="4.74173496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87053412" y3="-0.72669824" z3="6.36656281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11186512" y3="-0.57027817" z3="8.77493102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09572511" y3="-0.89596319" z3="9.16162062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74122544" y3="0.20152445" z3="9.48066358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17988852" y3="-1.79303757" z3="8.83479019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60599873" y3="-2.56607552" z3="8.16872762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1894147" y3="-2.20898584" z3="9.86217836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2569571" y3="-1.4920185" z3="8.41255891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70789555" y3="-0.76648417" z3="9.12178425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22807935" y3="-0.9859514" z3="7.43078508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16599234" y3="-2.71973566" z3="8.30230486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15128704" y3="-2.40455033" z3="7.90784179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74133647" y3="-3.4119308" z3="7.55081309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37753099" y3="-3.47377778" z3="9.61498268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7658505" y3="-2.79810817" z3="10.39984781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.43367769" y3="-3.90728484" z3="9.98872742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10069662" y3="-4.30073709" z3="9.49377391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55074157" y3="-1.75855342" z3="6.54701304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28298743" y3="0.03565805" z3="7.4053219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55116663" y3="0.79333016" z3="7.10075262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29128449" y3="0.36294675" z3="5.81109329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50272164" y3="0.86306557" z3="5.22722235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25650604" y3="0.49330476" z3="5.28479577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0489835" y3="-0.71383035" z3="5.85042873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33850794" y3="0.95313814" z3="7.21909776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50824859" y3="2.04402472" z3="7.15303405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20430418" y3="0.52393521" z3="7.76072587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07388241" y3="0.68400262" z3="8.04015226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82868542" y3="-0.39200521" z3="7.96544619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27729205" y3="0.8901775" z3="9.10974626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87056458" y3="1.55419859" z3="7.62387156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91945383" y3="2.2847634" z3="6.62270879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25764547" y3="1.87973561" z3="8.50437998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4372,.3973,1.906;-1.6999,-.4012,1.6956;-1.9439,1.1424,2.5545;-2.6804,.8941,.9483;-3.6868,-.1754,2.5756;-4.2084,-.8392,1.8584;-4.3887,.6511,2.7992;-3.4116,-.9478,3.8681;-2.7787,-1.8302,3.6467;-4.3562,-1.3576,4.2611;-2.7632,-.1124,4.966;-3.2337,.893,5.038;-1.6969,.0784,4.7417;-2.8705,-.7267,6.3666;-2.1119,-.5703,8.7749;-3.0957,-.896,9.1616;-1.7412,.2015,9.4807;-1.1799,-1.793,8.8348;-1.606,-2.5661,8.1687;-1.1894,-2.209,9.8622;.257,-1.492,8.4126;.7079,-.7665,9.1218;.2281,-.986,7.4308;1.166,-2.7197,8.3023;2.1513,-2.4046,7.9078;.7413,-3.4119,7.5508;1.3775,-3.4738,9.615;1.7659,-2.7981,10.3998;.4337,-3.9073,9.9887;2.1007,-4.3007,9.4938;-3.5507,-1.7586,6.547;-2.283,.0357,7.4053;-1.5512,.7933,7.1008;-6.2913,.3629,5.8111;-5.5027,.8631,5.2272;-7.2565,.4933,5.2848;-6.049,-.7138,5.8504;-6.3385,.9531,7.2191;-6.5082,2.044,7.153;-7.2043,.5239,7.7607;-5.0739,.684,8.0402;-4.8287,-.392,7.9654;-5.2773,.8902,9.1097;-3.8706,1.5542,7.6239;-3.9195,2.2848,6.6227;-3.2576,1.8797,8.5044;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722738282945</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">0.000838514189 0.000227598615 0.022320887153 0.008532591251</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="132">-0.037481454 -0.000380260 0.000150020 0.000348616 0.001086455 0.001476667 0.002410390 0.002604975 0.002888295 0.003268221 0.004620394 0.006412235 0.006936865 0.007817440 0.009587615 0.011216671 0.011733978 0.013629582 0.015444868 0.017967199 0.018972324 0.019837910 0.021090055 0.022205349 0.024846965 0.026836315 0.028366000 0.030812087 0.033920462 0.036294222 0.036934671 0.037393547 0.044173517 0.046518494 0.047489347 0.049320988 0.051576642 0.051963910 0.052719869 0.052811194 0.053902780 0.058357595 0.059523541 0.063190063 0.063593823 0.069246494 0.070049832 0.071103871 0.073428095 0.076575193 0.077940776 0.080442590 0.081462570 0.081864743 0.089479884 0.090315466 0.093218646 0.098617020 0.101748096 0.109796751 0.112460598 0.115740006 0.118053252 0.122043305 0.128458965 0.130349278 0.136757576 0.141329231 0.144964145 0.148091598 0.149644608 0.150318879 0.156169885 0.159272830 0.166339216 0.172993646 0.174566559 0.184045097 0.185999505 0.197362632 0.207034030 0.211565573 0.218756434 0.227965149 0.233827916 0.247794648 0.259692493 0.265296889 0.284320751 0.308784935 0.316997350 0.330663019 0.367677374 0.424653790 0.438751232 0.475232294 0.528658961 0.601158375 0.602872117 0.632339479 0.652798478 0.693637903 0.706111236 0.759833066 0.774502666 0.776294340 0.777596218 0.788208223 0.790228664 0.803993999 0.812488735 0.822685343 0.836067740 0.848903841 0.849650402 0.856466676 0.869641209 0.872671117 0.896007398 0.901227788 0.907677787 0.914986034 0.920968292 0.933733381 0.955890190 0.978233499 0.987171059 0.992113835 1.029477533 1.047861285 1.384230343 1.532290860</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">193</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4239049" y3="0.38188163" z3="1.90386853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69014855" y3="-0.42081725" z3="1.70329307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.93069033" y3="1.1293331" z3="2.54825778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66082332" y3="0.87175301" z3="0.94155162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67721145" y3="-0.18085804" z3="2.57303503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19833585" y3="-0.84749349" z3="1.8589389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37634419" y3="0.64931536" z3="2.78804399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40936164" y3="-0.94494569" z3="3.87158058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77655941" y3="-1.8287971" z3="3.65968695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35582049" y3="-1.35153217" z3="4.26161239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7664904" y3="-0.10351534" z3="4.9674573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24482295" y3="0.89726812" z3="5.03904519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70271227" y3="0.09549287" z3="4.74233904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86726369" y3="-0.71731367" z3="6.36830467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1081494" y3="-0.55774797" z3="8.77546155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09205498" y3="-0.88025352" z3="9.16688368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73258846" y3="0.21499845" z3="9.47878899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17928554" y3="-1.78359928" z3="8.8336086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60647684" y3="-2.5552096" z3="8.16770314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19015613" y3="-2.20001501" z3="9.86119781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25882811" y3="-1.48584628" z3="8.41258296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71203141" y3="-0.76864676" z3="9.12705268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23107698" y3="-0.97224221" z3="7.43507487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16224356" y3="-2.71687275" z3="8.29394767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14997481" y3="-2.40287103" z3="7.90577621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73632315" y3="-3.4000502" z3="7.53476469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36528044" y3="-3.48357351" z3="9.60100601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75406398" y3="-2.81710091" z3="10.39382559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4185613" y3="-3.91655716" z3="9.96696811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08477228" y3="-4.31335462" z3="9.47429698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54258504" y3="-1.75231349" z3="6.55044098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2828194" y3="0.04836943" z3="7.40647659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55406585" y3="0.80852944" z3="7.10190325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29474699" y3="0.36042519" z3="5.81684006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50728381" y3="0.86370412" z3="5.2348259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26045331" y3="0.49082749" z3="5.29241234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0497066" y3="-0.71536192" z3="5.85112409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34178978" y3="0.94515824" z3="7.22669551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51503467" y3="2.03479375" z3="7.16520828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20499675" y3="0.51106372" z3="7.76994505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07450034" y3="0.67812808" z3="8.04355301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82477003" y3="-0.39648864" z3="7.96362277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27609018" y3="0.87813526" z3="9.11416505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87481259" y3="1.5543414" z3="7.62792868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9297324" y3="2.28699947" z3="6.62778666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26453627" y3="1.8833157" z3="8.50900546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4239,.3819,1.9039;-1.6901,-.4208,1.7033;-1.9307,1.1293,2.5483;-2.6608,.8718,.9416;-3.6772,-.1809,2.573;-4.1983,-.8475,1.8589;-4.3763,.6493,2.788;-3.4094,-.9449,3.8716;-2.7766,-1.8288,3.6597;-4.3558,-1.3515,4.2616;-2.7665,-.1035,4.9675;-3.2448,.8973,5.039;-1.7027,.0955,4.7423;-2.8673,-.7173,6.3683;-2.1081,-.5577,8.7755;-3.0921,-.8803,9.1669;-1.7326,.215,9.4788;-1.1793,-1.7836,8.8336;-1.6065,-2.5552,8.1677;-1.1902,-2.2,9.8612;.2588,-1.4858,8.4126;.712,-.7686,9.1271;.2311,-.9722,7.4351;1.1622,-2.7169,8.2939;2.15,-2.4029,7.9058;.7363,-3.4001,7.5348;1.3653,-3.4836,9.601;1.7541,-2.8171,10.3938;.4186,-3.9166,9.967;2.0848,-4.3134,9.4743;-3.5426,-1.7523,6.5504;-2.2828,.0484,7.4065;-1.5541,.8085,7.1019;-6.2947,.3604,5.8168;-5.5073,.8637,5.2348;-7.2605,.4908,5.2924;-6.0497,-.7154,5.8511;-6.3418,.9452,7.2267;-6.515,2.0348,7.1652;-7.205,.5111,7.7699;-5.0745,.6781,8.0436;-4.8248,-.3965,7.9636;-5.2761,.8781,9.1142;-3.8748,1.5543,7.6279;-3.9297,2.287,6.6278;-3.2645,1.8833,8.509;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722736966503</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">0.000915343400 0.000255556005 0.033466046668 0.008399032351</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="132">-0.037146415 -0.000526872 0.000108650 0.000129346 0.000923182 0.001468860 0.002321820 0.002604514 0.002906021 0.003267689 0.004617943 0.006411657 0.006960906 0.007813762 0.009407186 0.011182312 0.011655613 0.013629415 0.015437355 0.018007442 0.018959177 0.019846545 0.021039362 0.022198399 0.024815863 0.026840738 0.028360487 0.030811784 0.033921866 0.036310585 0.036921297 0.037395017 0.044194389 0.046519630 0.047565429 0.049307895 0.051595001 0.051983396 0.052721000 0.052802802 0.053926377 0.058368837 0.059536726 0.063190437 0.063593756 0.069249134 0.070056718 0.071117585 0.073446278 0.076571858 0.077979901 0.080455124 0.081485492 0.081854341 0.089480431 0.090320835 0.093226544 0.098619251 0.101750496 0.109799754 0.112465352 0.115784712 0.118049826 0.122045034 0.128468984 0.130355390 0.136754033 0.141324125 0.144988537 0.148096309 0.149704417 0.150319817 0.156192555 0.159297939 0.166340873 0.173027261 0.174575302 0.184064549 0.186000088 0.197386393 0.207094031 0.211568271 0.218806998 0.227984682 0.233832667 0.247775614 0.259825181 0.265302240 0.284319010 0.308792046 0.317005524 0.330694365 0.367695102 0.424682326 0.438710802 0.475298059 0.528696077 0.601153612 0.602880825 0.632344404 0.652844676 0.693668013 0.706102062 0.759857876 0.774526539 0.776298704 0.777733513 0.788214170 0.790252480 0.804016225 0.812531025 0.822707034 0.836118831 0.848904088 0.849562582 0.856488969 0.869648040 0.872677078 0.896024550 0.901236066 0.907699868 0.914991576 0.920997986 0.933897324 0.955895507 0.978230722 0.987162996 0.992117891 1.029525802 1.047838922 1.384251006 1.532328447</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">194</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40475209" y3="0.36277157" z3="1.89755769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68437161" y3="-0.4542833" z3="1.70040365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.89744034" y3="1.10523608" z3="2.53827026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.63317098" y3="0.85243848" z3="0.93261458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66935271" y3="-0.17447446" z3="2.56820765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20113096" y3="-0.83607736" z3="1.8564809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.35482753" y3="0.66939163" z3="2.77749723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41735958" y3="-0.93733601" z3="3.8709563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79421857" y3="-1.83029527" z3="3.6645161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37157682" y3="-1.33086863" z3="4.25735455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76814729" y3="-0.10083815" z3="4.96773098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24044099" y3="0.90387774" z3="5.0412006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70214212" y3="0.09111594" z3="4.74106164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87141425" y3="-0.71740105" z3="6.36732303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11211939" y3="-0.56214263" z3="8.77596566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09429245" y3="-0.88924641" z3="9.16522851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74093304" y3="0.20936965" z3="9.48113668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17958567" y3="-1.78373606" z3="8.8331592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60499438" y3="-2.55580683" z3="8.16521873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18991567" y3="-2.20229197" z3="9.85982236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25733687" y3="-1.48085543" z3="8.41299819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71034447" y3="-0.76331178" z3="9.12952901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22881375" y3="-0.96550208" z3="7.43613302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16380265" y3="-2.7095941" z3="8.29047472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15135215" y3="-2.39263683" z3="7.90332207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73941223" y3="-3.39111589" z3="7.52891662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36925362" y3="-3.48035762" z3="9.59456408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75624448" y3="-2.81598326" z3="10.38968073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42262414" y3="-3.91561929" z3="9.95944303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09048125" y3="-4.30739553" z3="9.46557924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54557145" y3="-1.75329174" z3="6.54596102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28729821" y3="0.04616273" z3="7.40763904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55849938" y3="0.80704567" z3="7.10372394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.30187201" y3="0.36414688" z3="5.8235459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51643925" y3="0.87124671" z3="5.24151207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26900008" y3="0.49557889" z3="5.3010827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05686512" y3="-0.71229881" z3="5.85458708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34614931" y3="0.94411379" z3="7.23586399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52158633" y3="2.03443146" z3="7.1784807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20761656" y3="0.50678813" z3="7.77813919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0766378" y3="0.67509979" z3="8.04923808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82760264" y3="-0.39961103" z3="7.96615168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.2755181" y3="0.87243502" z3="9.12166424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87894868" y3="1.55341326" z3="7.63219293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93437577" y3="2.28646274" z3="6.63284353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26746731" y3="1.88170157" z3="8.51291518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4048,.3628,1.8976;-1.6844,-.4543,1.7004;-1.8974,1.1052,2.5383;-2.6332,.8524,.9326;-3.6694,-.1745,2.5682;-4.2011,-.8361,1.8565;-4.3548,.6694,2.7775;-3.4174,-.9373,3.871;-2.7942,-1.8303,3.6645;-4.3716,-1.3309,4.2574;-2.7681,-.1008,4.9677;-3.2404,.9039,5.0412;-1.7021,.0911,4.7411;-2.8714,-.7174,6.3673;-2.1121,-.5621,8.776;-3.0943,-.8892,9.1652;-1.7409,.2094,9.4811;-1.1796,-1.7837,8.8332;-1.605,-2.5558,8.1652;-1.1899,-2.2023,9.8598;.2573,-1.4809,8.413;.7103,-.7633,9.1295;.2288,-.9655,7.4361;1.1638,-2.7096,8.2905;2.1514,-2.3926,7.9033;.7394,-3.3911,7.5289;1.3693,-3.4804,9.5946;1.7562,-2.816,10.3897;.4226,-3.9156,9.9594;2.0905,-4.3074,9.4656;-3.5456,-1.7533,6.546;-2.2873,.0462,7.4076;-1.5585,.807,7.1037;-6.3019,.3641,5.8235;-5.5164,.8712,5.2415;-7.269,.4956,5.3011;-6.0569,-.7123,5.8546;-6.3461,.9441,7.2359;-6.5216,2.0344,7.1785;-7.2076,.5068,7.7781;-5.0766,.6751,8.0492;-4.8276,-.3996,7.9662;-5.2755,.8724,9.1217;-3.8789,1.5534,7.6322;-3.9344,2.2865,6.6328;-3.2675,1.8817,8.5129;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722728789533</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">0.001290221285 0.000313102487 0.032949543708 0.008510292632</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="132">-0.037146850 -0.000287608 0.000125185 0.000262635 0.000926926 0.001482236 0.002337856 0.002605902 0.002984079 0.003274298 0.004645724 0.006428044 0.006968738 0.007814274 0.009417614 0.011186143 0.011656093 0.013628450 0.015440221 0.018021272 0.018957520 0.019852105 0.021044135 0.022210207 0.024816755 0.026840988 0.028361480 0.030814803 0.033921917 0.036324569 0.036922329 0.037394916 0.044216451 0.046523744 0.047608732 0.049309909 0.051600490 0.051996708 0.052721748 0.052803113 0.053937232 0.058375788 0.059538132 0.063195569 0.063596657 0.069254055 0.070061076 0.071150680 0.073466940 0.076573368 0.077989638 0.080459978 0.081491848 0.081857055 0.089484085 0.090327913 0.093231503 0.098620430 0.101752004 0.109806197 0.112468662 0.115838536 0.118050224 0.122046442 0.128473408 0.130363171 0.136754350 0.141324599 0.144990518 0.148102911 0.149736797 0.150322184 0.156202448 0.159298750 0.166344824 0.173043374 0.174578719 0.184083745 0.186003727 0.197417580 0.207142066 0.211580961 0.218918163 0.227993071 0.233834889 0.247798411 0.260045361 0.265321063 0.284354081 0.308800874 0.317018515 0.330731272 0.367719120 0.424682104 0.438740985 0.475357326 0.528714141 0.601163435 0.602890239 0.632346323 0.652862561 0.693724633 0.706102252 0.759873328 0.774550832 0.776299684 0.777847616 0.788234973 0.790275339 0.804019671 0.812594525 0.822723919 0.836181195 0.848904427 0.849564836 0.856540354 0.869649159 0.872708725 0.896034751 0.901243066 0.907700752 0.915010427 0.921043017 0.934093548 0.955908526 0.978242497 0.987163893 0.992125596 1.029547997 1.047839839 1.384281676 1.532402487</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">195</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38502998" y3="0.35552927" z3="1.90701009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66235203" y3="-0.46193524" z3="1.72543888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.88762914" y3="1.10164457" z3="2.54966911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60022144" y3="0.83873862" z3="0.93608691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65725896" y3="-0.17831798" z3="2.56460023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.1811963" y3="-0.84111584" z3="1.84906176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.34373467" y3="0.6665608" z3="2.76328704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42096848" y3="-0.93724297" z3="3.87260304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80021283" y3="-1.83337074" z3="3.67645811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38037198" y3="-1.32484399" z3="4.25071721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77887721" y3="-0.09911569" z3="4.97114937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25590763" y3="0.90215227" z3="5.04397432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71459717" y3="0.09859492" z3="4.74765627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88052287" y3="-0.71622827" z3="6.37046849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1152814" y3="-0.56638731" z3="8.7764645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09762515" y3="-0.89367236" z3="9.16687516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7407642" y3="0.20363113" z3="9.48323755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18236426" y3="-1.79039883" z3="8.82700836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60935455" y3="-2.56089633" z3="8.15957803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18783845" y3="-2.21067079" z3="9.85286053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25321235" y3="-1.48637306" z3="8.4010911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70517015" y3="-0.76519315" z3="9.11276927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21967306" y3="-0.97425157" z3="7.4228901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16313497" y3="-2.71187703" z3="8.28091357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14594197" y3="-2.39340684" z3="7.88340498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73598619" y3="-3.40098923" z3="7.52802819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38111517" y3="-3.47184472" z3="9.58921751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77508465" y3="-2.80016844" z3="10.37493714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.43934042" y3="-3.90636228" z3="9.96634457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10242007" y3="-4.29940182" z3="9.45969169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55738261" y3="-1.75070894" z3="6.55006513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29310469" y3="0.04525019" z3="7.41022297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56353211" y3="0.80506895" z3="7.10654215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.30611011" y3="0.36817909" z3="5.82701683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.5207573" y3="0.87369415" z3="5.24377174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27339809" y3="0.4970099" z3="5.30474697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05775972" y3="-0.70750039" z3="5.85928866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35145087" y3="0.94990464" z3="7.23798118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52457619" y3="2.04006543" z3="7.17800637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21395595" y3="0.51507793" z3="7.78110051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08324365" y3="0.68065629" z3="8.05314908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83494145" y3="-0.39408126" z3="7.97189697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28370845" y3="0.87992774" z3="9.12381249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88241131" y3="1.55499533" z3="7.63804506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93692959" y3="2.2900191" z3="6.63982299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26967703" y3="1.88011098" z3="8.51892607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.385,.3555,1.907;-1.6624,-.4619,1.7254;-1.8876,1.1016,2.5497;-2.6002,.8387,.9361;-3.6573,-.1783,2.5646;-4.1812,-.8411,1.8491;-4.3437,.6666,2.7633;-3.421,-.9372,3.8726;-2.8002,-1.8334,3.6765;-4.3804,-1.3248,4.2507;-2.7789,-.0991,4.9711;-3.2559,.9022,5.044;-1.7146,.0986,4.7477;-2.8805,-.7162,6.3705;-2.1153,-.5664,8.7765;-3.0976,-.8937,9.1669;-1.7408,.2036,9.4832;-1.1824,-1.7904,8.827;-1.6094,-2.5609,8.1596;-1.1878,-2.2107,9.8529;.2532,-1.4864,8.4011;.7052,-.7652,9.1128;.2197,-.9743,7.4229;1.1631,-2.7119,8.2809;2.1459,-2.3934,7.8834;.736,-3.401,7.528;1.3811,-3.4718,9.5892;1.7751,-2.8002,10.3749;.4393,-3.9064,9.9663;2.1024,-4.2994,9.4597;-3.5574,-1.7507,6.5501;-2.2931,.0453,7.4102;-1.5635,.8051,7.1065;-6.3061,.3682,5.827;-5.5208,.8737,5.2438;-7.2734,.497,5.3047;-6.0578,-.7075,5.8593;-6.3515,.9499,7.238;-6.5246,2.0401,7.178;-7.214,.5151,7.7811;-5.0832,.6807,8.0531;-4.8349,-.3941,7.9719;-5.2837,.8799,9.1238;-3.8824,1.555,7.638;-3.9369,2.29,6.6398;-3.2697,1.8801,8.5189;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722730227439</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">0.000968131223 0.000259358176 0.025332899869 0.008512841117</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="132">-0.037016506 -0.000315977 0.000013678 0.000256021 0.000900192 0.001492385 0.002335724 0.002601611 0.003058628 0.003272072 0.004646423 0.006439802 0.006985358 0.007810186 0.009422620 0.011189324 0.011660906 0.013631164 0.015449077 0.018067183 0.018888114 0.019862736 0.021046050 0.022225288 0.024821251 0.026839735 0.028358894 0.030811521 0.033921459 0.036342822 0.036899130 0.037394450 0.044232694 0.046526254 0.047640848 0.049315692 0.051601886 0.052000555 0.052722540 0.052807478 0.053961644 0.058374880 0.059538339 0.063197918 0.063597577 0.069253557 0.070060769 0.071185410 0.073501350 0.076575611 0.077993924 0.080460806 0.081505014 0.081857565 0.089484472 0.090322270 0.093238416 0.098621609 0.101759355 0.109809737 0.112470296 0.115872514 0.118053771 0.122049819 0.128469477 0.130358765 0.136753314 0.141336814 0.145015318 0.148102770 0.149775544 0.150322323 0.156209211 0.159320264 0.166345758 0.173041444 0.174582068 0.184114501 0.186027334 0.197469000 0.207185923 0.211593987 0.218955207 0.227997039 0.233837728 0.247780736 0.260158351 0.265327886 0.284449527 0.308803725 0.317023872 0.330751484 0.367737639 0.424692897 0.438751114 0.475414111 0.528725468 0.601166667 0.602901241 0.632360780 0.652878261 0.693817238 0.706108954 0.759878615 0.774620470 0.776300662 0.777860924 0.788242096 0.790273964 0.804025068 0.812614509 0.822725758 0.836207225 0.848904424 0.849579456 0.856564585 0.869649974 0.872726179 0.896034476 0.901256164 0.907718364 0.915011401 0.921055910 0.934125994 0.955913841 0.978242871 0.987171801 0.992130472 1.029586074 1.047852029 1.384289656 1.532457332</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">196</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38735958" y3="0.365343" z3="1.90993806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65879641" y3="-0.44753654" z3="1.72932827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.89585841" y3="1.11378028" z3="2.55566808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60252264" y3="0.84866702" z3="0.93885673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65940894" y3="-0.17646178" z3="2.56146121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.17847292" y3="-0.83946131" z3="1.84176728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.35026231" y3="0.66476317" z3="2.76087988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42393331" y3="-0.93873369" z3="3.86738388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80289757" y3="-1.83433791" z3="3.66826725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38371396" y3="-1.3274545" z3="4.24434625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78081255" y3="-0.1040733" z3="4.96881535">
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                        </atom>
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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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88866894" y3="-0.72357557" z3="6.36649099">
                           <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="H" id="a17" x3="-1.75394536" y3="0.18513783" z3="9.48262777">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24759251" y3="-1.49230357" z3="8.39779757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69565373" y3="-0.76321428" z3="9.10544013">
                           <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="a24" x3="1.16529154" y3="-2.71424182" z3="8.28602178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14415434" y3="-2.39378493" z3="7.87992084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73819932" y3="-3.41455525" z3="7.54268933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3978989" y3="-3.45807106" z3="9.60151973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79446215" y3="-2.77586156" z3="10.37651389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.46101144" y3="-3.89242698" z3="9.99167747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12249297" y3="-4.28277647" z3="9.47608677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57076569" y3="-1.75465603" z3="6.5426814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29711848" y3="0.03198798" z3="7.40807674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.56304062" y3="0.78824159" z3="7.10600433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.52293204" y3="0.87926651" z3="5.24118387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.27407857" y3="0.50028631" z3="5.30684637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05854315" y3="-0.70185956" z3="5.86307702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34824661" y3="0.96020943" z3="7.23726674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51727843" y3="2.05068341" z3="7.17463994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21333705" y3="0.53045608" z3="7.78046611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.08235381" y3="0.68703485" z3="8.05454231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84099175" y3="-0.38999143" z3="7.97871381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28194569" y3="0.89315786" z3="9.12516468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87745505" y3="1.5546828" z3="7.63652176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92764917" y3="2.28885845" z3="6.63793345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26125466" y3="1.87593127" z3="8.51650633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3874,.3653,1.9099;-1.6588,-.4475,1.7293;-1.8959,1.1138,2.5557;-2.6025,.8487,.9389;-3.6594,-.1765,2.5615;-4.1785,-.8395,1.8418;-4.3503,.6648,2.7609;-3.4239,-.9387,3.8674;-2.8029,-1.8343,3.6683;-4.3837,-1.3275,4.2443;-2.7808,-.1041,4.9688;-3.2535,.9003,5.0423;-1.7142,.0891,4.7468;-2.8887,-.7236,6.3665;-2.1228,-.5834,8.7728;-3.1049,-.9151,9.1592;-1.7539,.1851,9.4826;-1.1862,-1.8021,8.824;-1.6109,-2.5746,8.1561;-1.1909,-2.2227,9.8502;.2476,-1.4923,8.3978;.6957,-.7632,9.1054;.2121,-.9876,7.4157;1.1653,-2.7142,8.286;2.1442,-2.3938,7.8799;.7382,-3.4146,7.5427;1.3979,-3.4581,9.6015;1.7945,-2.7759,10.3765;.461,-3.8924,9.9917;2.1225,-4.2828,9.4761;-3.5708,-1.7547,6.5427;-2.2971,.032,7.4081;-1.563,.7882,7.106;-6.3057,.3734,5.8276;-5.5229,.8793,5.2412;-7.2741,.5003,5.3068;-6.0585,-.7019,5.8631;-6.3482,.9602,7.2373;-6.5173,2.0507,7.1746;-7.2133,.5305,7.7805;-5.0824,.687,8.0545;-4.841,-.39,7.9787;-5.2819,.8932,9.1252;-3.8775,1.5547,7.6365;-3.9276,2.2889,6.6379;-3.2613,1.8759,8.5165;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722725847414</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">0.001005537097 0.000289040287 0.034766773216 0.008513673874</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="132">-0.037016551 -0.000220439 0.000094145 0.000316060 0.000913721 0.001494928 0.002335055 0.002602408 0.003113187 0.003271730 0.004653257 0.006449122 0.007000673 0.007814020 0.009422729 0.011195795 0.011661827 0.013643890 0.015461698 0.018106641 0.018889575 0.019870981 0.021047433 0.022248946 0.024823307 0.026839647 0.028366321 0.030814652 0.033921887 0.036359305 0.036899682 0.037394546 0.044246081 0.046530462 0.047677731 0.049321144 0.051602119 0.052000616 0.052723558 0.052812191 0.053998172 0.058379118 0.059544122 0.063203463 0.063598479 0.069254235 0.070060687 0.071209796 0.073523782 0.076577030 0.078006024 0.080461413 0.081521785 0.081858983 0.089483876 0.090318697 0.093244835 0.098621586 0.101764441 0.109811937 0.112470215 0.115929464 0.118055904 0.122065965 0.128470975 0.130377658 0.136755850 0.141344920 0.145029828 0.148105291 0.149807913 0.150323888 0.156210489 0.159323026 0.166349740 0.173045864 0.174586563 0.184147568 0.186040695 0.197533989 0.207213099 0.211593960 0.218965796 0.228002563 0.233840576 0.247769408 0.260237750 0.265346219 0.284501090 0.308806142 0.317024671 0.330779033 0.367801182 0.424692996 0.438750271 0.475478631 0.528738273 0.601165807 0.602927975 0.632375562 0.652881724 0.693949725 0.706109055 0.759879891 0.774712939 0.776301342 0.777867244 0.788262264 0.790274964 0.804028655 0.812654649 0.822731541 0.836269286 0.848907806 0.849578115 0.856571295 0.869655020 0.872776397 0.896037472 0.901256438 0.907719471 0.915019491 0.921069792 0.934230915 0.955922665 0.978240290 0.987174282 0.992133246 1.029608319 1.047901551 1.384302239 1.532554939</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">197</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41122236" y3="0.38343219" z3="1.90989926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.67781186" y3="-0.42173202" z3="1.71583378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.92169056" y3="1.12941" z3="2.55935942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.63728941" y3="0.87449697" z3="0.9457184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67318244" y3="-0.17531943" z3="2.56653023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19123124" y3="-0.83782092" z3="1.84608509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37025166" y3="0.65796824" z3="2.77752585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42050565" y3="-0.94424914" z3="3.86530713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79365648" y3="-1.83315737" z3="3.65541024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37330187" y3="-1.34335398" z3="4.248039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77677263" y3="-0.11035425" z3="4.96647677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2493058" y3="0.89341271" z3="5.03970834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71099794" y3="0.08321809" z3="4.74495942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88411698" y3="-0.7278945" z3="6.36542291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11955251" y3="-0.58267424" z3="8.77204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10282011" y3="-0.91211641" z3="9.15768645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7490121" y3="0.18668361" z3="9.48149064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18451989" y3="-1.80477519" z3="8.82489791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60830755" y3="-2.5764363" z3="8.15643421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19161561" y3="-2.22486141" z3="9.85080546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25129067" y3="-1.49725489" z3="8.40195331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69641367" y3="-0.76709713" z3="9.10905407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21860125" y3="-0.99397986" z3="7.41914543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16906168" y3="-2.71848679" z3="8.29640758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14882666" y3="-2.39885631" z3="7.89264694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74544302" y3="-3.42078841" z3="7.5539099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39565069" y3="-3.45857491" z3="9.61450101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79000751" y3="-2.77338974" z3="10.38841245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.45743778" y3="-3.89160518" z3="10.00196535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12020189" y3="-4.28480555" z3="9.4943859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56718623" y3="-1.75835029" z3="6.54423736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29278396" y3="0.03000215" z3="7.4056778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.5579152" y3="0.78512862" z3="7.10215781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29872578" y3="0.37366397" z3="5.81967801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51213337" y3="0.87551285" z3="5.23460134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.26559099" y3="0.50201661" z3="5.29637514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05175263" y3="-0.70225252" z3="5.85677664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34403056" y3="0.96129407" z3="7.22824958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51115374" y3="2.05237454" z3="7.16331566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21012542" y3="0.53327168" z3="7.77073998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07944381" y3="0.68827187" z3="8.04789366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83769304" y3="-0.3883562" z3="7.97325242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28168929" y3="0.89480598" z3="9.11701797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87206395" y3="1.55296191" z3="7.63157064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92076994" y3="2.28692766" z3="6.63239889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25668107" y3="1.87414546" z3="8.51193292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4112,.3834,1.9099;-1.6778,-.4217,1.7158;-1.9217,1.1294,2.5594;-2.6373,.8745,.9457;-3.6732,-.1753,2.5665;-4.1912,-.8378,1.8461;-4.3703,.658,2.7775;-3.4205,-.9442,3.8653;-2.7937,-1.8332,3.6554;-4.3733,-1.3434,4.248;-2.7768,-.1104,4.9665;-3.2493,.8934,5.0397;-1.711,.0832,4.745;-2.8841,-.7279,6.3654;-2.1196,-.5827,8.772;-3.1028,-.9121,9.1577;-1.749,.1867,9.4815;-1.1845,-1.8048,8.8249;-1.6083,-2.5764,8.1564;-1.1916,-2.2249,9.8508;.2513,-1.4973,8.402;.6964,-.7671,9.1091;.2186,-.994,7.4191;1.1691,-2.7185,8.2964;2.1488,-2.3989,7.8926;.7454,-3.4208,7.5539;1.3957,-3.4586,9.6145;1.79,-2.7734,10.3884;.4574,-3.8916,10.002;2.1202,-4.2848,9.4944;-3.5672,-1.7584,6.5442;-2.2928,.03,7.4057;-1.5579,.7851,7.1022;-6.2987,.3737,5.8197;-5.5121,.8755,5.2346;-7.2656,.502,5.2964;-6.0518,-.7023,5.8568;-6.344,.9613,7.2282;-6.5112,2.0524,7.1633;-7.2101,.5333,7.7707;-5.0794,.6883,8.0479;-4.8377,-.3884,7.9733;-5.2817,.8948,9.117;-3.8721,1.553,7.6316;-3.9208,2.2869,6.6324;-3.2567,1.8741,8.5119;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722732473170</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">0.000816716489 0.000218112195 0.032495699192 0.008505120977</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="132">-0.037013078 -0.000261236 0.000118074 0.000302438 0.000924225 0.001493829 0.002334709 0.002600789 0.003136624 0.003270682 0.004655225 0.006452656 0.007005572 0.007822441 0.009422088 0.011195854 0.011663244 0.013654996 0.015469439 0.018140979 0.018899226 0.019880028 0.021045856 0.022261721 0.024823925 0.026839611 0.028372722 0.030816455 0.033921958 0.036368691 0.036899635 0.037394700 0.044252318 0.046530859 0.047704775 0.049322886 0.051602014 0.052000817 0.052723219 0.052815904 0.054034646 0.058380217 0.059545281 0.063204132 0.063598082 0.069257265 0.070060379 0.071220418 0.073537485 0.076576988 0.078014813 0.080459602 0.081531042 0.081860272 0.089481977 0.090316990 0.093252052 0.098621705 0.101766749 0.109812587 0.112471480 0.115959092 0.118057286 0.122080622 0.128473405 0.130389013 0.136757677 0.141345164 0.145078494 0.148105967 0.149818293 0.150324467 0.156208509 0.159325759 0.166354348 0.173058014 0.174590289 0.184158489 0.186066576 0.197576826 0.207217607 0.211591456 0.218982275 0.228017704 0.233843152 0.247760596 0.260271005 0.265347559 0.284557258 0.308808143 0.317023620 0.330786264 0.367809874 0.424693033 0.438749935 0.475490674 0.528745217 0.601166912 0.602965782 0.632399634 0.652881489 0.693985220 0.706119566 0.759880060 0.774767436 0.776303087 0.777867285 0.788271785 0.790274421 0.804029695 0.812657990 0.822733685 0.836299781 0.848909454 0.849580901 0.856571218 0.869660251 0.872792350 0.896039299 0.901258493 0.907724835 0.915025864 0.921073213 0.934240183 0.955922615 0.978240692 0.987173993 0.992135653 1.029678958 1.047974264 1.384310575 1.532609526</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">198</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4302421" y3="0.39508194" z3="1.90721603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68979919" y3="-0.40175793" z3="1.70405752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94263829" y3="1.14342423" z3="2.55568718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66978511" y3="0.88779636" z3="0.94625363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68171829" y3="-0.17866848" z3="2.57169574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19818306" y3="-0.84505367" z3="1.85339852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.38616342" y3="0.64666484" z3="2.78942417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41168123" y3="-0.94754316" z3="3.86718613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77743046" y3="-1.8298429" z3="3.65080753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35771939" y3="-1.3571479" z3="4.25680678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76794191" y3="-0.10956509" z3="4.96573866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24238693" y3="0.89365911" z3="5.03771695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70244013" y3="0.08560343" z3="4.74225811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87401992" y3="-0.72505641" z3="6.3654269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11430751" y3="-0.57378297" z3="8.77265898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09837102" y3="-0.89990643" z3="9.15957373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74398337" y3="0.19742748" z3="9.47902899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18217879" y3="-1.79574224" z3="8.831368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60791061" y3="-2.56872989" z3="8.16511443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19176754" y3="-2.21250115" z3="9.85885592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25408959" y3="-1.49346903" z3="8.40930912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70396685" y3="-0.76703407" z3="9.11788215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22478948" y3="-0.98854386" z3="7.42713915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16452457" y3="-2.72070301" z3="8.30041512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14838761" y3="-2.40550721" z3="7.90247252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7383865" y3="-3.41581885" z3="7.55191287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3817053" y3="-3.47004413" z3="9.61507187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77264777" y3="-2.79264525" z3="10.39658589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.43974154" y3="-3.90252284" z3="9.99411406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10452164" y3="-4.29698943" z3="9.49307513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55487901" y3="-1.75643483" z3="6.5451981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2851973" y3="0.03518038" z3="7.40473794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55252451" y3="0.79202192" z3="7.10169251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29291362" y3="0.36519311" z3="5.81481328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50739487" y3="0.86794903" z3="5.22997397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25924116" y3="0.49393089" z3="5.29073022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04956183" y3="-0.710462" z3="5.85299821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33830357" y3="0.95534279" z3="7.2232125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50770618" y3="2.0453343" z3="7.15858747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20416038" y3="0.52628278" z3="7.76595534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07358191" y3="0.68507771" z3="8.04307393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83010369" y3="-0.39161372" z3="7.96883964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27517566" y3="0.89225515" z3="9.11315363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86986346" y3="1.55436988" z3="7.62567286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91956211" y3="2.28585676" z3="6.62512854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25589214" y3="1.87909053" z3="8.50586832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4302,.3951,1.9072;-1.6898,-.4018,1.7041;-1.9426,1.1434,2.5557;-2.6698,.8878,.9463;-3.6817,-.1787,2.5717;-4.1982,-.8451,1.8534;-4.3862,.6467,2.7894;-3.4117,-.9475,3.8672;-2.7774,-1.8298,3.6508;-4.3577,-1.3571,4.2568;-2.7679,-.1096,4.9657;-3.2424,.8937,5.0377;-1.7024,.0856,4.7423;-2.874,-.7251,6.3654;-2.1143,-.5738,8.7727;-3.0984,-.8999,9.1596;-1.744,.1974,9.479;-1.1822,-1.7957,8.8314;-1.6079,-2.5687,8.1651;-1.1918,-2.2125,9.8589;.2541,-1.4935,8.4093;.704,-.767,9.1179;.2248,-.9885,7.4271;1.1645,-2.7207,8.3004;2.1484,-2.4055,7.9025;.7384,-3.4158,7.5519;1.3817,-3.47,9.6151;1.7726,-2.7926,10.3966;.4397,-3.9025,9.9941;2.1045,-4.297,9.4931;-3.5549,-1.7564,6.5452;-2.2852,.0352,7.4047;-1.5525,.792,7.1017;-6.2929,.3652,5.8148;-5.5074,.8679,5.23;-7.2592,.4939,5.2907;-6.0496,-.7105,5.853;-6.3383,.9553,7.2232;-6.5077,2.0453,7.1586;-7.2042,.5263,7.766;-5.0736,.6851,8.0431;-4.8301,-.3916,7.9688;-5.2752,.8923,9.1132;-3.8699,1.5544,7.6257;-3.9196,2.2859,6.6251;-3.2559,1.8791,8.5059;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722737190712</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">0.001181783596 0.000285296905 0.024006513358 0.008522784001</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="132">-0.037008790 -0.000306470 0.000021520 0.000151427 0.000754057 0.001389749 0.002295535 0.002603288 0.003145119 0.003299272 0.004631011 0.006413772 0.007063260 0.007857640 0.009315790 0.011194887 0.011567049 0.013748517 0.015515651 0.018105500 0.018950213 0.019812443 0.021039896 0.022427580 0.024826868 0.026842892 0.028375128 0.030803500 0.033930654 0.036372704 0.036895032 0.037398422 0.044254307 0.046515703 0.047692186 0.049321383 0.051606002 0.052024814 0.052727865 0.052843563 0.054279721 0.058418573 0.059537944 0.063202613 0.063591588 0.069247423 0.070058858 0.071206943 0.073534401 0.076575531 0.078020671 0.080460862 0.081657160 0.081868691 0.089477545 0.090316806 0.093209126 0.098620460 0.101753354 0.109831148 0.112482608 0.116162596 0.118051150 0.122113473 0.128484869 0.130420630 0.136755713 0.141345934 0.145087100 0.148106201 0.149868544 0.150324408 0.156219789 0.159344510 0.166367674 0.173206978 0.174639228 0.184206810 0.186110893 0.197608058 0.207238187 0.211587938 0.219006280 0.228184293 0.233826798 0.247731605 0.260297032 0.265362192 0.284658555 0.308824198 0.317064343 0.330796345 0.367862207 0.424693812 0.438810013 0.475510142 0.528758981 0.601226263 0.603038121 0.632473517 0.652898758 0.693951778 0.706125886 0.759892341 0.774917419 0.776308108 0.777897927 0.788279185 0.790276614 0.804034453 0.812649361 0.822743745 0.836347932 0.848905628 0.849617769 0.856601566 0.869721985 0.872790187 0.896083127 0.901263469 0.907735507 0.915064062 0.921079118 0.934322836 0.955929684 0.978258256 0.987173610 0.992143195 1.030010645 1.048229032 1.384323188 1.532652964</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">199</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.44364627" y3="0.39739795" z3="1.89538294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70721881" y3="-0.40100351" z3="1.68504539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94895751" y3="1.14432654" z3="2.54014125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6898777" y3="0.89101996" z3="0.93713533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69005115" y3="-0.17412095" z3="2.57043798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.21316811" y3="-0.83969272" z3="1.85641462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.39148126" y3="0.65203376" z3="2.79411275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4103958" y3="-0.94365568" z3="3.86343088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77533962" y3="-1.82404037" z3="3.64177592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35297605" y3="-1.35573904" z3="4.25808878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7631151" y3="-0.10607941" z3="4.96016815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23787274" y3="0.89684933" z3="5.03397837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69843739" y3="0.08953421" z3="4.733853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86514361" y3="-0.72142741" z3="6.36081984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10685036" y3="-0.56180014" z3="8.76994384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0911447" y3="-0.88485385" z3="9.15838868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73336331" y3="0.21138655" z3="9.47389858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17845898" y3="-1.78830162" z3="8.83204954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60247346" y3="-2.56019646" z3="8.16444917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19423342" y3="-2.20414369" z3="9.85967054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26249307" y3="-1.49132137" z3="8.41732203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71072077" y3="-0.76990993" z3="9.13090375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23928982" y3="-0.98243715" z3="7.43698716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16793864" y3="-2.72159322" z3="8.31061031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15739074" y3="-2.4091349" z3="7.92554776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74690594" y3="-3.4098265" z3="7.55384901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36472118" y3="-3.48029673" z3="9.62322164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7520979" y3="-2.8082913" z3="10.41254402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41573502" y3="-3.90924912" z3="9.98869275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0836372" y3="-4.31201053" z3="9.50568648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54208264" y3="-1.75516479" z3="6.54260973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27913794" y3="0.04327357" z3="7.39967208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54815676" y3="0.80169049" z3="7.09373005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29190072" y3="0.36085443" z3="5.81686689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50348151" y3="0.86296279" z3="5.23396188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25805057" y3="0.49214602" z3="5.29276184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04643204" y3="-0.7158995" z3="5.85046049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33715478" y3="0.94408694" z3="7.22690836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50965001" y3="2.03493841" z3="7.16570152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19919174" y3="0.50944361" z3="7.77062565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06854595" y3="0.67649956" z3="8.04221476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82049595" y3="-0.39835327" z3="7.96246869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26892218" y3="0.87749967" z3="9.11254439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86753719" y3="1.55030074" z3="7.62425912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92392807" y3="2.28354927" z3="6.62428852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25602571" y3="1.87920557" z3="8.5042638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4436,.3974,1.8954;-1.7072,-.401,1.685;-1.949,1.1443,2.5401;-2.6899,.891,.9371;-3.6901,-.1741,2.5704;-4.2132,-.8397,1.8564;-4.3915,.652,2.7941;-3.4104,-.9437,3.8634;-2.7753,-1.824,3.6418;-4.353,-1.3557,4.2581;-2.7631,-.1061,4.9602;-3.2379,.8968,5.034;-1.6984,.0895,4.7339;-2.8651,-.7214,6.3608;-2.1069,-.5618,8.7699;-3.0911,-.8849,9.1584;-1.7334,.2114,9.4739;-1.1785,-1.7883,8.832;-1.6025,-2.5602,8.1644;-1.1942,-2.2041,9.8597;.2625,-1.4913,8.4173;.7107,-.7699,9.1309;.2393,-.9824,7.437;1.1679,-2.7216,8.3106;2.1574,-2.4091,7.9255;.7469,-3.4098,7.5538;1.3647,-3.4803,9.6232;1.7521,-2.8083,10.4125;.4157,-3.9092,9.9887;2.0836,-4.312,9.5057;-3.5421,-1.7552,6.5426;-2.2791,.0433,7.3997;-1.5482,.8017,7.0937;-6.2919,.3609,5.8169;-5.5035,.863,5.234;-7.2581,.4921,5.2928;-6.0464,-.7159,5.8505;-6.3372,.9441,7.2269;-6.5097,2.0349,7.1657;-7.1992,.5094,7.7706;-5.0685,.6765,8.0422;-4.8205,-.3984,7.9625;-5.2689,.8775,9.1125;-3.8675,1.5503,7.6243;-3.9239,2.2835,6.6243;-3.256,1.8792,8.5043;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722732307264</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">0.001748736445 0.000379993950 0.023767872155 0.008532640915</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="132">-0.037014547 -0.000078478 0.000031067 0.000245861 0.000658457 0.001390444 0.002298321 0.002601825 0.003136960 0.003296386 0.004623182 0.006423206 0.007066218 0.007874541 0.009298753 0.011189290 0.011559939 0.013751358 0.015519461 0.018150752 0.018976890 0.019817391 0.021038151 0.022460673 0.024826623 0.026847606 0.028381890 0.030806534 0.033931050 0.036374351 0.036894299 0.037398484 0.044256404 0.046516867 0.047724682 0.049324233 0.051606189 0.052024594 0.052726511 0.052845724 0.054339707 0.058413669 0.059542915 0.063200641 0.063596313 0.069251584 0.070062627 0.071208469 0.073572197 0.076574350 0.078022294 0.080459409 0.081662716 0.081869232 0.089482927 0.090318764 0.093217738 0.098621312 0.101761057 0.109833649 0.112484045 0.116220331 0.118053649 0.122135887 0.128497928 0.130454113 0.136757013 0.141349327 0.145137896 0.148104544 0.149881766 0.150324930 0.156219378 0.159353968 0.166367949 0.173229713 0.174651024 0.184234223 0.186162550 0.197677848 0.207253020 0.211587305 0.219044392 0.228219098 0.233840171 0.247782238 0.260307868 0.265361489 0.284742161 0.308827081 0.317073634 0.330798660 0.367876158 0.424694727 0.438814232 0.475532531 0.528813815 0.601229430 0.603082013 0.632567274 0.652905071 0.693952540 0.706186861 0.759893070 0.774992285 0.776311617 0.777910064 0.788279350 0.790296857 0.804034534 0.812662156 0.822758869 0.836420512 0.848916743 0.849623881 0.856604115 0.869738571 0.872799951 0.896100493 0.901265371 0.907757907 0.915064855 0.921115453 0.934357307 0.955936132 0.978270396 0.987179983 0.992150865 1.030128107 1.048420383 1.384426571 1.532678620</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">200</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45752463" y3="0.40818356" z3="1.89946406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70944871" y3="-0.37863356" z3="1.685786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97256921" y3="1.16100338" z3="2.54458827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71364557" y3="0.90025816" z3="0.94281519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69366959" y3="-0.18358306" z3="2.57663045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20875885" y3="-0.856293" z3="1.86328697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.40725405" y3="0.63157357" z3="2.80350752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39886529" y3="-0.95026775" z3="3.86802132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7536702" y3="-1.82267676" z3="3.64392438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33443874" y3="-1.37456789" z3="4.26692192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75792098" y3="-0.10440308" z3="4.96224984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24053861" y3="0.89481376" z3="5.0336665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69496716" y3="0.09955653" z3="4.73579646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85644793" y3="-0.71696389" z3="6.36389548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10098327" y3="-0.55142304" z3="8.77230733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.085977" y3="-0.8697729" z3="9.16357681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72496278" y3="0.22197991" z3="9.47354315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17640632" y3="-1.7789725" z3="8.83655062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60527573" y3="-2.55029786" z3="8.17038208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19289971" y3="-2.19340855" z3="9.86451686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26373792" y3="-1.48847221" z3="8.42088115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71895874" y3="-0.77068215" z3="9.13494004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24361785" y3="-0.97796119" z3="7.44129378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16092565" y3="-2.72524528" z3="8.30913377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.15330472" y3="-2.41751426" z3="7.92660158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73539551" y3="-3.40677437" z3="7.5479884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35197242" y3="-3.49240035" z3="9.61785692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73848139" y3="-2.827993" z3="10.41307807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.40040373" y3="-3.92031513" z3="9.97795313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06816214" y3="-4.3253667" z3="9.49623258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53035114" y3="-1.75231498" z3="6.54759903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27334593" y3="0.05096318" z3="7.40124172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54484311" y3="0.811028" z3="7.09618987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.2871172" y3="0.35298144" z3="5.81138759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.5009725" y3="0.85644656" z3="5.22809493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25317057" y3="0.48268783" z3="5.28705846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04387122" y3="-0.723121" z3="5.84722878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33294336" y3="0.94050608" z3="7.22081371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50848502" y3="2.02986126" z3="7.1584876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19511467" y3="0.50572456" z3="7.76469172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06455045" y3="0.67625366" z3="8.03710713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81449762" y3="-0.39864444" z3="7.95882685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.26511551" y3="0.87872024" z3="9.10810178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86721298" y3="1.5543235" z3="7.61834642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9235356" y3="2.28434557" z3="6.61666688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25757768" y3="1.8873144" z3="8.49865515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4575,.4082,1.8995;-1.7094,-.3786,1.6858;-1.9726,1.161,2.5446;-2.7136,.9003,.9428;-3.6937,-.1836,2.5766;-4.2088,-.8563,1.8633;-4.4073,.6316,2.8035;-3.3989,-.9503,3.868;-2.7537,-1.8227,3.6439;-4.3344,-1.3746,4.2669;-2.7579,-.1044,4.9622;-3.2405,.8948,5.0337;-1.695,.0996,4.7358;-2.8564,-.717,6.3639;-2.101,-.5514,8.7723;-3.086,-.8698,9.1636;-1.725,.222,9.4735;-1.1764,-1.779,8.8366;-1.6053,-2.5503,8.1704;-1.1929,-2.1934,9.8645;.2637,-1.4885,8.4209;.719,-.7707,9.1349;.2436,-.978,7.4413;1.1609,-2.7252,8.3091;2.1533,-2.4175,7.9266;.7354,-3.4068,7.548;1.352,-3.4924,9.6179;1.7385,-2.828,10.4131;.4004,-3.9203,9.978;2.0682,-4.3254,9.4962;-3.5304,-1.7523,6.5476;-2.2733,.051,7.4012;-1.5448,.811,7.0962;-6.2871,.353,5.8114;-5.501,.8564,5.2281;-7.2532,.4827,5.2871;-6.0439,-.7231,5.8472;-6.3329,.9405,7.2208;-6.5085,2.0299,7.1585;-7.1951,.5057,7.7647;-5.0646,.6763,8.0371;-4.8145,-.3986,7.9588;-5.2651,.8787,9.1081;-3.8672,1.5543,7.6183;-3.9235,2.2843,6.6167;-3.2576,1.8873,8.4987;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722736497725</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">0.000682142585 0.000227825649 0.024045987725 0.008530158877</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="132">-0.036900401 -0.000226877 -0.000020379 0.000291688 0.000658222 0.001391736 0.002302348 0.002597655 0.003164415 0.003344346 0.004636791 0.006420445 0.007058370 0.007830989 0.009298613 0.011193947 0.011560939 0.013757747 0.015520478 0.018196785 0.018878308 0.019826999 0.021018862 0.022454765 0.024827860 0.026863225 0.028383242 0.030806095 0.033927904 0.036374168 0.036858597 0.037397642 0.044256172 0.046521500 0.047749712 0.049323722 0.051600144 0.052009374 0.052725759 0.052844928 0.054476766 0.058429097 0.059540030 0.063181464 0.063595254 0.069254121 0.070065893 0.071208562 0.073598952 0.076570721 0.078045864 0.080458959 0.081711430 0.081871718 0.089479909 0.090309663 0.093231081 0.098621973 0.101764724 0.109850321 0.112485099 0.116288201 0.118061261 0.122137821 0.128519045 0.130476624 0.136752128 0.141356382 0.145184325 0.148109681 0.149934363 0.150325418 0.156215482 0.159359725 0.166366370 0.173247507 0.174665758 0.184303849 0.186188487 0.197722512 0.207297689 0.211609012 0.219092336 0.228292715 0.233870224 0.247788723 0.260314395 0.265353722 0.284751002 0.308861826 0.317068197 0.330808279 0.367897114 0.424708098 0.438805429 0.475607024 0.528894833 0.601238213 0.603142047 0.632633547 0.652942846 0.693962700 0.706229058 0.759895221 0.775022383 0.776316826 0.777958884 0.788278321 0.790301028 0.804035956 0.812726361 0.822774691 0.836539544 0.848928952 0.849647204 0.856617126 0.869771210 0.872801440 0.896102101 0.901266818 0.907766175 0.915080376 0.921148996 0.934470583 0.955941665 0.978275113 0.987187008 0.992156574 1.030179053 1.048484999 1.384463772 1.532715738</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">201</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.44409644" y3="0.40321742" z3="1.90933447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69718865" y3="-0.38606984" z3="1.70135513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.96143576" y3="1.1544749" z3="2.5579865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69156295" y3="0.89577628" z3="0.95077196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68711555" y3="-0.18374838" z3="2.57739125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20015143" y3="-0.85368167" z3="1.85998472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.39838725" y3="0.63422804" z3="2.79995227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40431578" y3="-0.95214568" z3="3.87017616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76382873" y3="-1.82862532" z3="3.64948361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34471468" y3="-1.3701624" z3="4.26376303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7631211" y3="-0.11011829" z3="4.96701558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24084984" y3="0.89148585" z3="5.03745113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69859906" y3="0.08864207" z3="4.74357517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86731846" y3="-0.72265015" z3="6.36819669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10879389" y3="-0.56255563" z3="8.77581696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09279619" y3="-0.88396482" z3="9.16645514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73365726" y3="0.20959577" z3="9.47876219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.180544" y3="-1.78800013" z3="8.83576122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60912139" y3="-2.56044427" z3="8.1706323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19120559" y3="-2.20321727" z3="9.86359777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25686007" y3="-1.49132947" z3="8.41358486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71078796" y3="-0.76944208" z3="9.12447405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22948529" y3="-0.98280022" z3="7.43318242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16130353" y3="-2.72236903" z3="8.30000946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14800057" y3="-2.40981394" z3="7.90671435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73403987" y3="-3.41079329" z3="7.54612829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37007184" y3="-3.48100627" z3="9.61075532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76211954" y3="-2.81004151" z3="10.39767466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42444972" y3="-3.91094453" z3="9.98381968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08889551" y3="-4.31117823" z3="9.48630014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54520126" y3="-1.75554039" z3="6.55066526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28190122" y3="0.0427657" z3="7.406155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55017418" y3="0.7997988" z3="7.1010321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.2871564" y3="0.35919101" z3="5.80906636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50052582" y3="0.86121765" z3="5.22499486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25268153" y3="0.48638923" z3="5.28310216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04238189" y3="-0.71669192" z3="5.84877335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33569289" y3="0.95090566" z3="7.21658295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50700034" y3="2.04071395" z3="7.14951929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20149332" y3="0.52118842" z3="7.75854046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07141274" y3="0.68425809" z3="8.03870996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82542505" y3="-0.39193901" z3="7.96560514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27544667" y3="0.89122492" z3="9.10813663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86819695" y3="1.55507947" z3="7.62230893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91852503" y3="2.28572626" z3="6.62081327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25796343" y3="1.88385045" z3="8.50377601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4441,.4032,1.9093;-1.6972,-.3861,1.7014;-1.9614,1.1545,2.558;-2.6916,.8958,.9508;-3.6871,-.1837,2.5774;-4.2002,-.8537,1.86;-4.3984,.6342,2.8;-3.4043,-.9521,3.8702;-2.7638,-1.8286,3.6495;-4.3447,-1.3702,4.2638;-2.7631,-.1101,4.967;-3.2408,.8915,5.0375;-1.6986,.0886,4.7436;-2.8673,-.7227,6.3682;-2.1088,-.5626,8.7758;-3.0928,-.884,9.1665;-1.7337,.2096,9.4788;-1.1805,-1.788,8.8358;-1.6091,-2.5604,8.1706;-1.1912,-2.2032,9.8636;.2569,-1.4913,8.4136;.7108,-.7694,9.1245;.2295,-.9828,7.4332;1.1613,-2.7224,8.3;2.148,-2.4098,7.9067;.734,-3.4108,7.5461;1.3701,-3.481,9.6108;1.7621,-2.81,10.3977;.4244,-3.9109,9.9838;2.0889,-4.3112,9.4863;-3.5452,-1.7555,6.5507;-2.2819,.0428,7.4062;-1.5502,.7998,7.101;-6.2872,.3592,5.8091;-5.5005,.8612,5.225;-7.2527,.4864,5.2831;-6.0424,-.7167,5.8488;-6.3357,.9509,7.2166;-6.507,2.0407,7.1495;-7.2015,.5212,7.7585;-5.0714,.6843,8.0387;-4.8254,-.3919,7.9656;-5.2754,.8912,9.1081;-3.8682,1.5551,7.6223;-3.9185,2.2857,6.6208;-3.258,1.8839,8.5038;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722742629049</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">0.000608124566 0.000179143794 0.025443170584 0.008489719173</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="132">-0.036734153 -0.000140318 0.000099555 0.000363413 0.000624492 0.001409853 0.002262036 0.002576532 0.003217000 0.003340073 0.004601621 0.006416214 0.007030958 0.007733087 0.009285829 0.011197857 0.011532338 0.013758077 0.015490859 0.017692788 0.018803243 0.019821216 0.020985561 0.022410275 0.024815625 0.026852300 0.028385556 0.030804778 0.033921638 0.036374371 0.036794190 0.037401164 0.044262972 0.046535663 0.047726854 0.049314342 0.051600848 0.052010028 0.052731748 0.052849937 0.054461052 0.058443236 0.059545370 0.063164322 0.063590992 0.069258827 0.070073527 0.071210987 0.073607782 0.076569749 0.078131883 0.080465805 0.081706870 0.081868774 0.089478162 0.090315369 0.093249617 0.098622676 0.101780125 0.109819354 0.112492277 0.116356992 0.118058269 0.122135228 0.128528028 0.130486833 0.136750946 0.141368333 0.145265145 0.148126457 0.149963716 0.150317940 0.156240607 0.159383561 0.166366923 0.173251157 0.174679231 0.184244119 0.186216849 0.197779316 0.207329214 0.211615211 0.219128456 0.228400615 0.233930195 0.247772373 0.260345437 0.265355774 0.284759418 0.308889374 0.317053936 0.330825550 0.367946487 0.424719725 0.438775872 0.475596764 0.528940288 0.601251041 0.603220815 0.632703648 0.652956519 0.693962062 0.706264178 0.759902264 0.775061530 0.776325259 0.778076974 0.788277481 0.790301748 0.804038496 0.812805674 0.822795679 0.836635665 0.848942215 0.849702181 0.856652803 0.869809855 0.872801496 0.896108099 0.901271377 0.907788002 0.915088288 0.921196375 0.934653067 0.955959438 0.978273427 0.987211781 0.992090966 1.030301158 1.048612672 1.384518011 1.532742655</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">202</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43868284" y3="0.40266045" z3="1.91560687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68056662" y3="-0.37835629" z3="1.71656936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.96935268" y3="1.16374535" z3="2.56310204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68669237" y3="0.88691088" z3="0.95296961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67844077" y3="-0.19643663" z3="2.57925455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18007132" y3="-0.87478773" z3="1.86152235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.40027403" y3="0.61426466" z3="2.79525174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39327263" y3="-0.95754551" z3="3.87579299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74510122" y3="-1.82990808" z3="3.65970922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33152783" y3="-1.3811095" z3="4.26896646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76062229" y3="-0.10719224" z3="4.97131278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24531941" y3="0.89173474" z3="5.03801102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69669218" y3="0.09831063" z3="4.74940075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86393482" y3="-0.716475" z3="6.37390719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10570793" y3="-0.54824161" z3="8.78165346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08924144" y3="-0.86438225" z3="9.17794647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72365974" y3="0.22486266" z3="9.48044843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1829021" y3="-1.77892832" z3="8.84002802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61655377" y3="-2.55021435" z3="8.17790681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19126832" y3="-2.19232712" z3="9.86879021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25530398" y3="-1.48905489" z3="8.41108389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71595092" y3="-0.77339792" z3="9.12288798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22486264" y3="-0.97583965" z3="7.43323101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15225761" y3="-2.72413228" z3="8.28722559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13886893" y3="-2.41436194" z3="7.89292204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71907111" y3="-3.40563312" z3="7.53087386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36038006" y3="-3.49141129" z3="9.59280009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76089362" y3="-2.82704234" z3="10.38170872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4132526" y3="-3.91684938" z3="9.96707369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07263045" y3="-4.32651842" z3="9.46085697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53862528" y3="-1.75108416" z3="6.55878303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28139067" y3="0.05367369" z3="7.41039027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55145075" y3="0.81191501" z3="7.10230905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28869209" y3="0.3545178" z3="5.81062491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50278731" y3="0.85693498" z3="5.22494794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25488921" y3="0.47886184" z3="5.28494345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03994875" y3="-0.72089891" z3="5.85051794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33836587" y3="0.94680677" z3="7.21720056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51180038" y3="2.03656215" z3="7.14820772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20246656" y3="0.51522269" z3="7.7603103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07314266" y3="0.68500811" z3="8.03957407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82346644" y3="-0.39015307" z3="7.96657738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27814292" y3="0.89095402" z3="9.10845753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87202482" y3="1.55910575" z3="7.62270037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92541572" y3="2.28798329" z3="6.61936542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.264947" y3="1.89270277" z3="8.50416414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4387,.4027,1.9156;-1.6806,-.3784,1.7166;-1.9694,1.1637,2.5631;-2.6867,.8869,.953;-3.6784,-.1964,2.5793;-4.1801,-.8748,1.8615;-4.4003,.6143,2.7953;-3.3933,-.9575,3.8758;-2.7451,-1.8299,3.6597;-4.3315,-1.3811,4.269;-2.7606,-.1072,4.9713;-3.2453,.8917,5.038;-1.6967,.0983,4.7494;-2.8639,-.7165,6.3739;-2.1057,-.5482,8.7817;-3.0892,-.8644,9.1779;-1.7237,.2249,9.4804;-1.1829,-1.7789,8.84;-1.6166,-2.5502,8.1779;-1.1913,-2.1923,9.8688;.2553,-1.4891,8.4111;.716,-.7734,9.1229;.2249,-.9758,7.4332;1.1523,-2.7241,8.2872;2.1389,-2.4144,7.8929;.7191,-3.4056,7.5309;1.3604,-3.4914,9.5928;1.7609,-2.827,10.3817;.4133,-3.9168,9.9671;2.0726,-4.3265,9.4609;-3.5386,-1.7511,6.5588;-2.2814,.0537,7.4104;-1.5515,.8119,7.1023;-6.2887,.3545,5.8106;-5.5028,.8569,5.2249;-7.2549,.4789,5.2849;-6.0399,-.7209,5.8505;-6.3384,.9468,7.2172;-6.5118,2.0366,7.1482;-7.2025,.5152,7.7603;-5.0731,.685,8.0396;-4.8235,-.3902,7.9666;-5.2781,.891,9.1085;-3.872,1.5591,7.6227;-3.9254,2.288,6.6194;-3.2649,1.8927,8.5042;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722740365754</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">0.000813079879 0.000237510802 0.033828371063 0.008579280013</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="132">-0.036766069 -0.000087627 -0.000032697 0.000183382 0.000648180 0.001299218 0.002221441 0.002574823 0.003220042 0.003347941 0.004589476 0.006411560 0.007038159 0.007675519 0.009290191 0.011197268 0.011522398 0.013752806 0.015487233 0.017341017 0.018803697 0.019817696 0.020974441 0.022347535 0.024824028 0.026851049 0.028372833 0.030789183 0.033919891 0.036375992 0.036746376 0.037400401 0.044264571 0.046541342 0.047723601 0.049312370 0.051597810 0.052002601 0.052731389 0.052847605 0.054468056 0.058444674 0.059546615 0.063149199 0.063582920 0.069258623 0.070074989 0.071214250 0.073625091 0.076568528 0.078166206 0.080478749 0.081694648 0.081866033 0.089473536 0.090314155 0.093266248 0.098622949 0.101787572 0.109813248 0.112494329 0.116357389 0.118062559 0.122136138 0.128529435 0.130477807 0.136748065 0.141372787 0.145309661 0.148135687 0.149984418 0.150314280 0.156233303 0.159423880 0.166360310 0.173270556 0.174694554 0.184262562 0.186205961 0.197801990 0.207363837 0.211643892 0.219133323 0.228410211 0.233965325 0.247762311 0.260350701 0.265346910 0.284785606 0.308883163 0.317052906 0.330817468 0.367970840 0.424738265 0.438769334 0.475633920 0.528970256 0.601245061 0.603245245 0.632742180 0.652974950 0.693948667 0.706296180 0.759904082 0.775114094 0.776333237 0.778121988 0.788279454 0.790292745 0.804039395 0.812847547 0.822788551 0.836653349 0.848945892 0.849690293 0.856655161 0.869818872 0.872801220 0.896107734 0.901270838 0.907804818 0.915088626 0.921212682 0.934720597 0.955962582 0.978271874 0.987217601 0.992057057 1.030415835 1.048670170 1.384530366 1.532740869</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">203</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46214918" y3="0.41712527" z3="1.91109678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70508511" y3="-0.36098182" z3="1.69757571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.98769462" y3="1.17321655" z3="2.56026749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.72052074" y3="0.90929407" z3="0.95531721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6938752" y3="-0.18953817" z3="2.58267202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20071727" y3="-0.86431366" z3="1.86549698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.41551786" y3="0.61786395" z3="2.81108892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3944038" y3="-0.95805883" z3="3.87166976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7453813" y3="-1.82687097" z3="3.64437556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32754693" y3="-1.38726821" z3="4.27056494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75574216" y3="-0.11179082" z3="4.96692349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23660568" y3="0.88861492" z3="5.03567748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69171887" y3="0.09020334" z3="4.74320749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85879144" y3="-0.72151471" z3="6.36958266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10354976" y3="-0.55224626" z3="8.77830278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.087827" y3="-0.86882845" z3="9.17169197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72456204" y3="0.22150956" z3="9.47753054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18006442" y3="-1.78159367" z3="8.84149374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61121542" y3="-2.55427941" z3="8.17860941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19225735" y3="-2.19379285" z3="9.87062476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25890944" y3="-1.49135119" z3="8.41823945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71671293" y3="-0.77323244" z3="9.13037723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23261889" y3="-0.98074283" z3="7.43895516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15739196" y3="-2.72615713" z3="8.30165375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14615295" y3="-2.41701379" z3="7.91161151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72829503" y3="-3.40943904" z3="7.54445618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35933318" y3="-3.49079918" z3="9.60984524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75317189" y3="-2.82450799" z3="10.40015717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41054277" y3="-3.91726411" z3="9.97909024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07415966" y3="-4.32413862" z3="9.48407154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53413377" y3="-1.75572548" z3="6.55442418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27631385" y3="0.04845869" z3="7.40620799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54572605" y3="0.80614553" z3="7.09906748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28253585" y3="0.35401073" z3="5.80406262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49482887" y3="0.85465955" z3="5.21971054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.24766721" y3="0.48059272" z3="5.27708991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03693756" y3="-0.72208125" z3="5.8449749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33243688" y3="0.94685314" z3="7.21043704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50485019" y3="2.03677778" z3="7.14121123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19761685" y3="0.51676355" z3="7.75289748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06798351" y3="0.68349701" z3="8.03338046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81966373" y3="-0.39197302" z3="7.96106984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27345329" y3="0.89039972" z3="9.1021884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.86601122" y3="1.55624831" z3="7.61684728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91732102" y3="2.28473806" z3="6.61348459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2585515" y3="1.88898769" z3="8.49860717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4621,.4171,1.9111;-1.7051,-.361,1.6976;-1.9877,1.1732,2.5603;-2.7205,.9093,.9553;-3.6939,-.1895,2.5827;-4.2007,-.8643,1.8655;-4.4155,.6179,2.8111;-3.3944,-.9581,3.8717;-2.7454,-1.8269,3.6444;-4.3275,-1.3873,4.2706;-2.7557,-.1118,4.9669;-3.2366,.8886,5.0357;-1.6917,.0902,4.7432;-2.8588,-.7215,6.3696;-2.1035,-.5522,8.7783;-3.0878,-.8688,9.1717;-1.7246,.2215,9.4775;-1.1801,-1.7816,8.8415;-1.6112,-2.5543,8.1786;-1.1923,-2.1938,9.8706;.2589,-1.4914,8.4182;.7167,-.7732,9.1304;.2326,-.9807,7.439;1.1574,-2.7262,8.3017;2.1462,-2.417,7.9116;.7283,-3.4094,7.5445;1.3593,-3.4908,9.6098;1.7532,-2.8245,10.4002;.4105,-3.9173,9.9791;2.0742,-4.3241,9.4841;-3.5341,-1.7557,6.5544;-2.2763,.0485,7.4062;-1.5457,.8061,7.0991;-6.2825,.354,5.8041;-5.4948,.8547,5.2197;-7.2477,.4806,5.2771;-6.0369,-.7221,5.845;-6.3324,.9469,7.2104;-6.5049,2.0368,7.1412;-7.1976,.5168,7.7529;-5.068,.6835,8.0334;-4.8197,-.392,7.9611;-5.2735,.8904,9.1022;-3.866,1.5562,7.6168;-3.9173,2.2847,6.6135;-3.2586,1.889,8.4986;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722742788830</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">0.000760778224 0.000137331459 0.015349331507 0.004169779653</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="132">-0.036679917 0.000062048 0.000084967 0.000320645 0.000557637 0.001069089 0.002166433 0.002579856 0.003211386 0.003279423 0.004557194 0.006411041 0.006962923 0.007610299 0.009270039 0.011187522 0.011452550 0.013747292 0.015447399 0.016889199 0.018790151 0.019805737 0.020961532 0.022264120 0.024806239 0.026840740 0.028360802 0.030789118 0.033919557 0.036376852 0.036747313 0.037401820 0.044274702 0.046544813 0.047719060 0.049308687 0.051611146 0.052016770 0.052726048 0.052851519 0.054457687 0.058382618 0.059532574 0.063168319 0.063578140 0.069269156 0.070077561 0.071212646 0.073621384 0.076569470 0.078269366 0.080475829 0.081725267 0.081863976 0.089461751 0.090376615 0.093277313 0.098625681 0.101791524 0.109799810 0.112496129 0.116361235 0.118074452 0.122170159 0.128524737 0.130466274 0.136762305 0.141400108 0.145363236 0.148218957 0.150068792 0.150325601 0.156255770 0.159439280 0.166357666 0.173267367 0.174684082 0.184244116 0.186189636 0.197797532 0.207444538 0.211660783 0.219051873 0.228397759 0.234016385 0.247703655 0.260340080 0.265388442 0.284774437 0.308919547 0.317053107 0.330829253 0.368020273 0.424703156 0.438802945 0.475624839 0.528984578 0.601226102 0.603266595 0.632721895 0.652936866 0.693936658 0.706272120 0.759909225 0.775094450 0.776341799 0.778424003 0.788296403 0.790279157 0.804037439 0.813023001 0.822753294 0.836700517 0.848956939 0.849626346 0.856652331 0.869875287 0.872798168 0.896007914 0.901264973 0.907840104 0.915080045 0.921257395 0.935209796 0.955976964 0.978264065 0.987236812 0.991991312 1.030816225 1.048845941 1.384556797 1.532739005</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">204</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45234049" y3="0.41072223" z3="1.91067687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70024073" y3="-0.37276255" z3="1.69962817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.9739608" y3="1.16415717" z3="2.56004837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70517141" y3="0.90348498" z3="0.95374488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68975454" y3="-0.18650605" z3="2.57991746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19926019" y3="-0.85882338" z3="1.86228057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.40651296" y3="0.62595053" z3="2.80538295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39887437" y3="-0.95509043" z3="3.87075361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75387873" y3="-1.8275733" z3="3.64675073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33570968" y3="-1.37886007" z3="4.26671484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75936391" y3="-0.11091689" z3="4.96705532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23880891" y3="0.89010644" z3="5.03637904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69498672" y3="0.08951746" z3="4.74370468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86330674" y3="-0.72196078" z3="6.36903015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10610357" y3="-0.55716816" z3="8.77712017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0904438" y3="-0.87576161" z3="9.16952646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72851962" y3="0.21596611" z3="9.47807956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18057987" y3="-1.78489198" z3="8.83859357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61078165" y3="-2.55728172" z3="8.1749397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19168312" y3="-2.19832663" z3="9.86726251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25774007" y3="-1.49202449" z3="8.41506734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71363223" y3="-0.77190362" z3="9.12582656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23044384" y3="-0.98301184" z3="7.43495892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15879464" y3="-2.7253234" z3="8.30035253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14608269" y3="-2.41497362" z3="7.90744669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72976661" y3="-3.41193351" z3="7.54606718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36521227" y3="-3.48553835" z3="9.61041142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.759853" y3="-2.8161077" z3="10.39757199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41843632" y3="-3.91287348" z3="9.98323199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08126259" y3="-4.3182606" z3="9.48521231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54025847" y3="-1.75534413" z3="6.55280774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2789142" y3="0.04552731" z3="7.40611238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54797646" y3="0.80313768" z3="7.09979492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28519225" y3="0.35565143" z3="5.80700026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.49819789" y3="0.85696559" z3="5.22243768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25061925" y3="0.48186918" z3="5.28057454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03932825" y3="-0.71997852" z3="5.84762357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33462107" y3="0.94872342" z3="7.21365095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50661794" y3="2.03845056" z3="7.14492824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19996032" y3="0.51882469" z3="7.75618727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07023308" y3="0.68453933" z3="8.03640941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82268235" y3="-0.39124345" z3="7.96436422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27512315" y3="0.89233582" z3="9.10524341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8677702" y3="1.55632842" z3="7.61953869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91887683" y3="2.28546203" z3="6.61678768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25853956" y3="1.88717613" z3="8.50069073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4523,.4107,1.9107;-1.7002,-.3728,1.6996;-1.974,1.1642,2.56;-2.7052,.9035,.9537;-3.6898,-.1865,2.5799;-4.1993,-.8588,1.8623;-4.4065,.626,2.8054;-3.3989,-.9551,3.8708;-2.7539,-1.8276,3.6468;-4.3357,-1.3789,4.2667;-2.7594,-.1109,4.9671;-3.2388,.8901,5.0364;-1.695,.0895,4.7437;-2.8633,-.722,6.369;-2.1061,-.5572,8.7771;-3.0904,-.8758,9.1695;-1.7285,.216,9.4781;-1.1806,-1.7849,8.8386;-1.6108,-2.5573,8.1749;-1.1917,-2.1983,9.8673;.2577,-1.492,8.4151;.7136,-.7719,9.1258;.2304,-.983,7.435;1.1588,-2.7253,8.3004;2.1461,-2.415,7.9074;.7298,-3.4119,7.5461;1.3652,-3.4855,9.6104;1.7599,-2.8161,10.3976;.4184,-3.9129,9.9832;2.0813,-4.3183,9.4852;-3.5403,-1.7553,6.5528;-2.2789,.0455,7.4061;-1.548,.8031,7.0998;-6.2852,.3557,5.807;-5.4982,.857,5.2224;-7.2506,.4819,5.2806;-6.0393,-.72,5.8476;-6.3346,.9487,7.2137;-6.5066,2.0385,7.1449;-7.2,.5188,7.7562;-5.0702,.6845,8.0364;-4.8227,-.3912,7.9644;-5.2751,.8923,9.1052;-3.8678,1.5563,7.6195;-3.9189,2.2855,6.6168;-3.2585,1.8872,8.5007;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722744246463</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">0.000234959312 0.000039331155 0.024428067178 0.006006312171</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001915225223 0.001276816815</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.036440631 0.000019976 0.000057550 0.000356037 0.000521483 0.000716415 0.002111001 0.002562551 0.003214424 0.003266726 0.004543352 0.006398690 0.006804731 0.007553935 0.009253294 0.011185724 0.011343290 0.013722200 0.015442979 0.016325563 0.018772429 0.019765099 0.020957702 0.022202185 0.024801639 0.026837800 0.028359290 0.030789802 0.033918551 0.036377008 0.036743145 0.037402871 0.044277326 0.046546685 0.047704452 0.049302842 0.051610084 0.052025869 0.052726014 0.052848923 0.054450084 0.058380992 0.059523803 0.063169515 0.063568471 0.069267549 0.070064995 0.071211110 0.073607583 0.076572059 0.078299926 0.080479321 0.081738177 0.081861088 0.089442044 0.090377292 0.093248101 0.098627551 0.101791391 0.109773350 0.112496646 0.116368933 0.118073722 0.122182175 0.128525524 0.130452767 0.136767200 0.141403903 0.145376877 0.148229177 0.150090827 0.150314483 0.156268268 0.159445041 0.166355252 0.173274662 0.174686940 0.184221433 0.186153226 0.197794982 0.207467075 0.211654310 0.219023705 0.228336837 0.234024069 0.247567122 0.260351138 0.265397886 0.284764583 0.308862415 0.317016999 0.330792728 0.368028221 0.424645137 0.438814954 0.475592467 0.528979678 0.601129039 0.603270173 0.632687835 0.652909513 0.693897482 0.706196981 0.759911560 0.775088888 0.776341778 0.778465005 0.788299081 0.790253663 0.804036075 0.813015049 0.822666997 0.836702648 0.848959987 0.849320412 0.856643657 0.869880207 0.872799095 0.895829906 0.901265861 0.907836916 0.915078498 0.921264732 0.935230746 0.955949103 0.978254067 0.987236590 0.991893133 1.030848577 1.048873834 1.384556741 1.532731453</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">205</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43627825" y3="0.3978047" z3="1.90854419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69223468" y3="-0.39483787" z3="1.70309222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.95142069" y3="1.14865904" z3="2.55618156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68074334" y3="0.88949562" z3="0.94881074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68240492" y3="-0.18350485" z3="2.57626322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19667302" y3="-0.85311801" z3="1.85947855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.39123984" y3="0.63755579" z3="2.79593716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40411904" y3="-0.9505394" z3="3.87104906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76534267" y3="-1.82911793" z3="3.65300899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34646702" y3="-1.36537276" z3="4.26367068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76275992" y3="-0.10850214" z3="4.96781286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24048035" y3="0.89324788" z3="5.03790267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69802127" y3="0.08986953" z3="4.74417541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86690409" y3="-0.72115872" z3="6.3691197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10845368" y3="-0.56009925" z3="8.77700389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09236405" y3="-0.88129771" z3="9.1680578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7326348" y3="0.21241131" z3="9.47960441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18095776" y3="-1.78658012" z3="8.83658283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61046022" y3="-2.55896827" z3="8.17239307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1907158" y3="-2.20114786" z3="9.8648589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25640558" y3="-1.4908871" z3="8.4119618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71186542" y3="-0.77020131" z3="9.12261202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22705434" y3="-0.98153172" z3="7.43210843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15966263" y3="-2.72226354" z3="8.29598195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14564004" y3="-2.41023248" z3="7.90128204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73056392" y3="-3.40979551" z3="7.54264823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3697887" y3="-3.48171894" z3="9.60589666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76464244" y3="-2.81118963" z3="10.39203457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42428133" y3="-3.91039211" z3="9.98062471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08720606" y3="-4.31297253" z3="9.48006917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54422039" y3="-1.75468445" z3="6.55139961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28142784" y3="0.04423262" z3="7.40685169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55139522" y3="0.80308719" z3="7.1014516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.29048252" y3="0.35867352" z3="5.81203718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50371755" y3="0.86087688" z3="5.22764357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25637966" y3="0.48580337" z3="5.28653808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04442666" y3="-0.71703297" z3="5.85086044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33897671" y3="0.94889065" z3="7.21962798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5113458" y3="2.03900402" z3="7.15307072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.2035976" y3="0.5176997" z3="7.7622044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07372489" y3="0.68370568" z3="8.04053997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82569217" y3="-0.39160188" z3="7.96634158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.2777664" y3="0.8897444" z3="9.1098239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87224618" y3="1.55657046" z3="7.62394269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9238506" y3="2.28666371" z3="6.62223073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26115368" y3="1.88520919" z3="8.50455661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4363,.3978,1.9085;-1.6922,-.3948,1.7031;-1.9514,1.1487,2.5562;-2.6807,.8895,.9488;-3.6824,-.1835,2.5763;-4.1967,-.8531,1.8595;-4.3912,.6376,2.7959;-3.4041,-.9505,3.871;-2.7653,-1.8291,3.653;-4.3465,-1.3654,4.2637;-2.7628,-.1085,4.9678;-3.2405,.8932,5.0379;-1.698,.0899,4.7442;-2.8669,-.7212,6.3691;-2.1085,-.5601,8.777;-3.0924,-.8813,9.1681;-1.7326,.2124,9.4796;-1.181,-1.7866,8.8366;-1.6105,-2.559,8.1724;-1.1907,-2.2011,9.8649;.2564,-1.4909,8.412;.7119,-.7702,9.1226;.2271,-.9815,7.4321;1.1597,-2.7223,8.296;2.1456,-2.4102,7.9013;.7306,-3.4098,7.5426;1.3698,-3.4817,9.6059;1.7646,-2.8112,10.392;.4243,-3.9104,9.9806;2.0872,-4.313,9.4801;-3.5442,-1.7547,6.5514;-2.2814,.0442,7.4069;-1.5514,.8031,7.1015;-6.2905,.3587,5.812;-5.5037,.8609,5.2276;-7.2564,.4858,5.2865;-6.0444,-.717,5.8509;-6.339,.9489,7.2196;-6.5113,2.039,7.1531;-7.2036,.5177,7.7622;-5.0737,.6837,8.0405;-4.8257,-.3916,7.9663;-5.2778,.8897,9.1098;-3.8722,1.5566,7.6239;-3.9239,2.2867,6.6222;-3.2612,1.8852,8.5046;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722743766455</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">0.000289349190 0.000069228723 0.024427714289 0.008575583083</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001555214307 0.001036809538</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.035951503 -0.000130359 0.000115013 0.000329020 0.000452151 0.000666119 0.002091008 0.002543616 0.003190027 0.003246339 0.004542619 0.006402333 0.006640122 0.007497566 0.009273294 0.011191259 0.011252686 0.013690124 0.015428137 0.015989291 0.018798350 0.019730740 0.020958841 0.022163582 0.024800478 0.026836845 0.028363935 0.030796239 0.033918455 0.036377844 0.036722598 0.037405480 0.044272365 0.046557394 0.047707560 0.049299928 0.051609073 0.052031951 0.052726816 0.052844559 0.054465224 0.058364873 0.059513809 0.063165252 0.063550478 0.069267220 0.070052377 0.071211608 0.073602695 0.076571219 0.078325815 0.080480507 0.081693439 0.081863505 0.089432659 0.090363999 0.093247276 0.098627621 0.101783695 0.109750001 0.112496756 0.116372341 0.118075392 0.122192481 0.128533451 0.130462030 0.136773606 0.141407457 0.145421549 0.148231587 0.150103491 0.150281716 0.156265378 0.159447351 0.166352406 0.173294717 0.174699459 0.184209973 0.186146680 0.197829025 0.207475933 0.211661320 0.218996465 0.228289834 0.234045198 0.247508139 0.260334796 0.265391309 0.284773865 0.308816402 0.316986263 0.330766344 0.368017185 0.424632335 0.438789886 0.475595876 0.529003777 0.601067413 0.603292930 0.632723865 0.652923049 0.693882435 0.706114685 0.759915274 0.775108692 0.776342990 0.778481984 0.788301808 0.790247303 0.804036936 0.813018404 0.822641705 0.836725549 0.848942843 0.849064473 0.856643001 0.869887367 0.872799178 0.895686382 0.901262595 0.907828368 0.915064006 0.921278827 0.935217533 0.955935910 0.978251368 0.987238727 0.991821900 1.030922214 1.048952048 1.384570599 1.532724465</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">206</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43249265" y3="0.39405663" z3="1.9075428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68826489" y3="-0.39848491" z3="1.70174738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94682412" y3="1.14631866" z3="2.55280249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67928559" y3="0.88377542" z3="0.94742369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67685172" y3="-0.18657984" z3="2.57870529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19095905" y3="-0.85903049" z3="1.86455881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.38664084" y3="0.63411525" z3="2.79690676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39618822" y3="-0.94900424" z3="3.87548297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75375508" y3="-1.82556213" z3="3.66026462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33704599" y3="-1.36670605" z3="4.26827052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75932723" y3="-0.1013459" z3="4.97058951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24269815" y3="0.89778598" z3="5.03893771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69577823" y3="0.10261168" z3="4.74666753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86007789" y3="-0.71202816" z3="6.37303187">
                           <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="H" id="a17" x3="-1.71870048" y3="0.23038586" z3="9.47842528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18066355" y3="-1.77348537" z3="8.84043737">
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                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61704712" y3="-2.54463702" z3="8.1791615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18957528" y3="-2.18575256" z3="9.86953722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25683056" y3="-1.48736041" z3="8.41102623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72104721" y3="-0.77212446" z3="9.1215792">
                           <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="a24" x3="1.14909012" y3="-2.72656505" z3="8.28757264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.13724175" y3="-2.4216636" z3="7.89169196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71179991" y3="-3.40710017" z3="7.53212264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3556149" y3="-3.49386998" z3="9.59360729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7608943" y3="-2.83178861" z3="10.38139864">
                           <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="H" id="a30" x3="2.06277835" y3="-4.33312464" z3="9.4608829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53198031" y3="-1.74886992" z3="6.55684536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2787904" y3="0.05805845" z3="7.40961222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55307912" y3="0.82035638" z3="7.10322435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28770209" y3="0.34437342" z3="5.81310553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50438949" y3="0.85103316" z3="5.22864499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25407024" y3="0.46510513" z3="5.28707863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03629754" y3="-0.72952451" z3="5.8533163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34041279" y3="0.93728138" z3="7.22014803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51956933" y3="2.02568969" z3="7.15207696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20312139" y3="0.50175975" z3="7.76268789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07430213" y3="0.68118177" z3="8.04274109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82038402" y3="-0.39325084" z3="7.97173699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28028058" y3="0.88980436" z3="9.1114413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87770958" y3="1.56045852" z3="7.62485005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9333234" y3="2.28906855" z3="6.62232686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26898812" y3="1.89423246" z3="8.50541084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4325,.3941,1.9075;-1.6883,-.3985,1.7017;-1.9468,1.1463,2.5528;-2.6793,.8838,.9474;-3.6769,-.1866,2.5787;-4.191,-.859,1.8646;-4.3866,.6341,2.7969;-3.3962,-.949,3.8755;-2.7538,-1.8256,3.6603;-4.337,-1.3667,4.2683;-2.7593,-.1013,4.9706;-3.2427,.8978,5.0389;-1.6958,.1026,4.7467;-2.8601,-.712,6.373;-2.1019,-.5429,8.7809;-3.0855,-.8572,9.1792;-1.7187,.2304,9.4784;-1.1807,-1.7735,8.8404;-1.617,-2.5446,8.1792;-1.1896,-2.1858,9.8695;.2568,-1.4874,8.411;.721,-.7721,9.1216;.228,-.9755,7.4324;1.1491,-2.7266,8.2876;2.1372,-2.4217,7.8917;.7118,-3.4071,7.5321;1.3556,-3.4939,9.5936;1.7609,-2.8318,10.3814;.4068,-3.9136,9.9698;2.0628,-4.3331,9.4609;-3.532,-1.7489,6.5568;-2.2788,.0581,7.4096;-1.5531,.8204,7.1032;-6.2877,.3444,5.8131;-5.5044,.851,5.2286;-7.2541,.4651,5.2871;-6.0363,-.7295,5.8533;-6.3404,.9373,7.2201;-6.5196,2.0257,7.1521;-7.2031,.5018,7.7627;-5.0743,.6812,8.0427;-4.8204,-.3933,7.9717;-5.2803,.8898,9.1114;-3.8777,1.5605,7.6249;-3.9333,2.2891,6.6223;-3.269,1.8942,8.5054;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722742007663</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">0.000921763277 0.000187694835 0.028322181120 0.008034510897</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="132">-0.035939974 0.000013769 0.000089701 0.000164888 0.000423515 0.000641552 0.002059735 0.002541423 0.003172938 0.003242919 0.004543341 0.006395269 0.006617989 0.007489458 0.009289066 0.011178933 0.011242608 0.013668252 0.015413267 0.015864251 0.018781417 0.019724528 0.020955158 0.022168445 0.024805866 0.026848309 0.028361149 0.030782103 0.033918408 0.036378684 0.036710381 0.037405879 0.044272854 0.046556681 0.047707604 0.049298803 0.051619850 0.052037578 0.052726269 0.052841547 0.054451652 0.058365029 0.059508498 0.063167589 0.063548077 0.069271036 0.070054255 0.071212862 0.073598780 0.076571588 0.078331590 0.080486931 0.081629773 0.081866430 0.089427420 0.090379554 0.093249193 0.098627919 0.101782108 0.109754233 0.112496747 0.116378104 0.118077702 0.122213220 0.128538883 0.130446712 0.136773880 0.141405124 0.145510335 0.148223179 0.150123209 0.150285107 0.156263887 0.159512398 0.166351642 0.173330239 0.174727673 0.184231094 0.186157018 0.197830028 0.207492277 0.211695824 0.219053863 0.228331849 0.234046687 0.247473379 0.260335833 0.265398977 0.284819224 0.308792166 0.316964456 0.330755585 0.368025501 0.424685799 0.438794528 0.475629414 0.529015139 0.601082210 0.603340320 0.632753297 0.652930612 0.693883693 0.706111295 0.759915989 0.775151127 0.776350191 0.778515544 0.788303149 0.790247468 0.804037257 0.813070767 0.822672541 0.836732961 0.848946040 0.849095455 0.856642994 0.869889683 0.872800170 0.895712321 0.901262667 0.907843892 0.915066853 0.921282509 0.935253261 0.955945213 0.978257940 0.987240538 0.991839793 1.031078459 1.049024387 1.384573048 1.532725614</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">207</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.42520452" y3="0.39761801" z3="1.90980397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68301776" y3="-0.39601423" z3="1.70130561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.93731614" y3="1.14699141" z3="2.55713085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67126383" y3="0.89079162" z3="0.95136507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67077013" y3="-0.18227916" z3="2.57955297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.18531879" y3="-0.85343528" z3="1.86429108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37971486" y3="0.63907637" z3="2.797991">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39221466" y3="-0.9463038" z3="3.875933">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74895993" y3="-1.82232053" z3="3.66095982">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33379159" y3="-1.364657" z3="4.26610815">
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                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75821047" y3="-0.09971434" z3="4.97345117">
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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>
                        </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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18698847" y3="-1.77721292" z3="8.84076083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24935069" y3="-1.49670179" z3="8.39995051">
                           <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>
                        <atom elementType="C" id="a24" x3="1.13983476" y3="-2.73660104" z3="8.28031634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.12201648" y3="-2.43631653" z3="7.8671413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.69293838" y3="-3.42693016" z3="7.53984465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78921648" y3="-2.81442775" z3="10.36411443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41965921" y3="-3.89398396" z3="9.99397033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06351469" y3="-4.33162545" z3="9.46021782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53466137" y3="-1.74790009" z3="6.55828236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28093941" y3="0.05846505" z3="7.41241674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55533347" y3="0.82107958" z3="7.10529133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50372216" y3="0.84180101" z3="5.22722646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25188071" y3="0.44584746" z3="5.28750173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02486897" y3="-0.73746298" z3="5.86226542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.34284157" y3="0.93477906" z3="7.21789572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52385758" y3="2.02321406" z3="7.14178536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20551199" y3="0.5004009" z3="7.7610835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07883738" y3="0.68744471" z3="8.04627252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82331322" y3="-0.3866216" z3="7.98565951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28953152" y3="0.9059621" z3="9.11135251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88151721" y3="1.5644587" z3="7.62644365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93704778" y3="2.29122054" z3="6.62255916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27134328" y3="1.89774789" z3="8.50576429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4252,.3976,1.9098;-1.683,-.396,1.7013;-1.9373,1.147,2.5571;-2.6713,.8908,.9514;-3.6708,-.1823,2.5796;-4.1853,-.8534,1.8643;-4.3797,.6391,2.798;-3.3922,-.9463,3.8759;-2.749,-1.8223,3.661;-4.3338,-1.3647,4.2661;-2.7582,-.0997,4.9735;-3.2416,.8995,5.0409;-1.694,.1042,4.7523;-2.8623,-.711,6.3756;-2.1039,-.5419,8.784;-3.087,-.8527,9.1853;-1.7153,.2305,9.4798;-1.187,-1.7772,8.8408;-1.6292,-2.5482,8.1838;-1.1906,-2.1866,9.8712;.2494,-1.4967,8.4;.7182,-.7766,9.1022;.2138,-.9918,7.4179;1.1398,-2.7366,8.2803;2.122,-2.4363,7.8671;.6929,-3.4269,7.5398;1.3644,-3.486,9.5937;1.7892,-2.8144,10.3641;.4197,-3.894,9.994;2.0635,-4.3316,9.4602;-3.5347,-1.7479,6.5583;-2.2809,.0585,7.4124;-1.5553,.8211,7.1053;-6.2851,.3348,5.8152;-5.5037,.8418,5.2272;-7.2519,.4458,5.2875;-6.0249,-.7375,5.8623;-6.3428,.9348,7.2179;-6.5239,2.0232,7.1418;-7.2055,.5004,7.7611;-5.0788,.6874,8.0463;-4.8233,-.3866,7.9857;-5.2895,.906,9.1114;-3.8815,1.5645,7.6264;-3.937,2.2912,6.6226;-3.2713,1.8977,8.5058;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722737018942</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">0.001381357672 0.000276724592 0.024867203270 0.008513310672</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="132">-0.035937304 0.000035780 0.000087830 0.000206326 0.000457269 0.000671713 0.002072735 0.002542651 0.003169300 0.003242204 0.004543559 0.006395983 0.006618653 0.007489397 0.009287436 0.011183426 0.011241105 0.013670440 0.015416919 0.015863364 0.018806178 0.019724655 0.020959346 0.022182884 0.024807856 0.026852552 0.028361925 0.030781711 0.033918565 0.036378437 0.036712888 0.037406331 0.044275774 0.046556646 0.047707173 0.049301233 0.051620446 0.052038549 0.052726625 0.052841482 0.054450846 0.058365955 0.059512548 0.063169109 0.063551651 0.069268758 0.070053906 0.071215323 0.073601287 0.076571738 0.078329075 0.080488509 0.081626992 0.081867169 0.089422098 0.090373339 0.093261819 0.098628025 0.101783114 0.109751603 0.112497131 0.116383532 0.118077463 0.122221549 0.128547171 0.130464872 0.136775536 0.141407308 0.145531733 0.148223701 0.150131947 0.150279511 0.156263719 0.159527962 0.166354279 0.173337002 0.174736163 0.184232832 0.186170025 0.197855020 0.207496201 0.211694673 0.219058622 0.228333677 0.234079906 0.247438512 0.260337774 0.265400940 0.284815642 0.308790294 0.316951141 0.330758721 0.368027512 0.424688422 0.438803540 0.475630589 0.529035643 0.601093893 0.603407212 0.632807444 0.652950518 0.693883520 0.706117859 0.759918033 0.775187524 0.776352704 0.778516282 0.788303141 0.790259965 0.804037679 0.813073179 0.822666673 0.836756978 0.848945139 0.849103036 0.856651927 0.869896310 0.872799797 0.895710132 0.901262612 0.907885774 0.915067271 0.921286322 0.935251546 0.955951153 0.978253709 0.987241937 0.991844386 1.031127550 1.049158689 1.384600439 1.532727617</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">208</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.44047862" y3="0.40363914" z3="1.91080105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69131526" y3="-0.38340647" z3="1.70280626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.95980176" y3="1.15692348" z3="2.55864062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69019149" y3="0.89482946" z3="0.95223922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68113394" y3="-0.18703236" z3="2.57995698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19160507" y3="-0.859899" z3="1.86355118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.39551061" y3="0.62862903" z3="2.80136623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39537908" y3="-0.95248503" z3="3.8738462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75072925" y3="-1.82637696" z3="3.65444339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33407405" y3="-1.37408795" z3="4.26769256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75853342" y3="-0.10617294" z3="4.97000311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24029491" y3="0.8938068" z3="5.03817339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69439815" y3="0.09631288" z3="4.74721003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86183584" y3="-0.71672129" z3="6.3723158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10438727" y3="-0.54880481" z3="8.78044564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08817703" y3="-0.86402376" z3="9.17690549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72228481" y3="0.22423378" z3="9.47894857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18239848" y3="-1.77933464" z3="8.840265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61764339" y3="-2.55112037" z3="8.17920694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19077978" y3="-2.19123637" z3="9.8695934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25503842" y3="-1.49154749" z3="8.41028233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71703299" y3="-0.7732713" z3="9.11908102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22486654" y3="-0.98224389" z3="7.4304063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15074593" y3="-2.72816962" z3="8.29084957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.136909" y3="-2.42186269" z3="7.8920085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71456258" y3="-3.41333919" z3="7.53937654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36193363" y3="-3.48866296" z3="9.59996166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76722101" y3="-2.82136221" z3="10.38345208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41506178" y3="-3.90905872" z3="9.98038705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07116948" y3="-4.32630744" z3="9.47011896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53602641" y3="-1.75202343" z3="6.5560572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27943765" y3="0.05250138" z3="7.40906147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.55121025" y3="0.81253533" z3="7.10233313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28593148" y3="0.34789611" z3="5.81042305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50129011" y3="0.85200135" z3="5.2249462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25201818" y3="0.46892685" z3="5.28391453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03497754" y3="-0.72646613" z3="5.85257679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33825742" y3="0.94248249" z3="7.21614546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51443132" y3="2.03160821" z3="7.14573051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20217974" y3="0.50998499" z3="7.75886431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07349858" y3="0.68463527" z3="8.04015952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8221619" y3="-0.39027271" z3="7.97117201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28020061" y3="0.89503235" z3="9.10805938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87390792" y3="1.5597024" z3="7.62225239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92720605" y3="2.28778203" z3="6.61902999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26482278" y3="1.89228266" z3="8.5028272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4405,.4036,1.9108;-1.6913,-.3834,1.7028;-1.9598,1.1569,2.5586;-2.6902,.8948,.9522;-3.6811,-.187,2.58;-4.1916,-.8599,1.8636;-4.3955,.6286,2.8014;-3.3954,-.9525,3.8738;-2.7507,-1.8264,3.6544;-4.3341,-1.3741,4.2677;-2.7585,-.1062,4.97;-3.2403,.8938,5.0382;-1.6944,.0963,4.7472;-2.8618,-.7167,6.3723;-2.1044,-.5488,8.7804;-3.0882,-.864,9.1769;-1.7223,.2242,9.4789;-1.1824,-1.7793,8.8403;-1.6176,-2.5511,8.1792;-1.1908,-2.1912,9.8696;.255,-1.4915,8.4103;.717,-.7733,9.1191;.2249,-.9822,7.4304;1.1507,-2.7282,8.2908;2.1369,-2.4219,7.892;.7146,-3.4133,7.5394;1.3619,-3.4887,9.6;1.7672,-2.8214,10.3835;.4151,-3.9091,9.9804;2.0712,-4.3263,9.4701;-3.536,-1.752,6.5561;-2.2794,.0525,7.4091;-1.5512,.8125,7.1023;-6.2859,.3479,5.8104;-5.5013,.852,5.2249;-7.252,.4689,5.2839;-6.035,-.7265,5.8526;-6.3383,.9425,7.2161;-6.5144,2.0316,7.1457;-7.2022,.51,7.7589;-5.0735,.6846,8.0402;-4.8222,-.3903,7.9712;-5.2802,.895,9.1081;-3.8739,1.5597,7.6223;-3.9272,2.2878,6.619;-3.2648,1.8923,8.5028;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722744990078</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">0.000202477776 0.000041009855 0.011964202393 0.003557044137</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002222466136 0.001481644091</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.035918057 0.000058084 0.000113366 0.000192764 0.000427691 0.000687945 0.002062659 0.002534546 0.003153193 0.003222166 0.004527662 0.006385295 0.006588413 0.007486872 0.009271926 0.011181841 0.011226405 0.013660906 0.015425712 0.015827523 0.018815015 0.019716352 0.020958231 0.022179781 0.024801392 0.026852088 0.028360733 0.030784236 0.033918403 0.036378809 0.036720151 0.037406460 0.044275846 0.046558157 0.047713703 0.049300589 0.051619988 0.052041337 0.052727079 0.052842235 0.054437127 0.058370314 0.059511710 0.063177599 0.063558920 0.069277675 0.070054119 0.071213035 0.073596913 0.076571702 0.078333478 0.080492539 0.081618278 0.081866643 0.089427982 0.090379724 0.093268761 0.098628377 0.101783761 0.109748307 0.112496908 0.116385307 0.118077580 0.122228090 0.128547983 0.130461231 0.136777357 0.141411502 0.145537702 0.148229233 0.150144697 0.150278771 0.156269802 0.159513953 0.166353486 0.173346076 0.174736252 0.184213358 0.186167862 0.197867908 0.207503705 0.211696403 0.219040104 0.228345605 0.234108390 0.247457683 0.260344046 0.265402681 0.284821253 0.308787186 0.316964004 0.330757342 0.368026842 0.424684745 0.438802448 0.475630876 0.529042976 0.601085217 0.603406509 0.632816992 0.652954428 0.693884378 0.706105066 0.759917640 0.775189647 0.776353161 0.778529769 0.788303787 0.790258469 0.804037804 0.813080270 0.822668567 0.836764523 0.848937661 0.849081232 0.856652158 0.869901440 0.872801222 0.895675647 0.901263779 0.907882531 0.915064205 0.921289346 0.935259795 0.955946279 0.978254518 0.987243334 0.991831965 1.031154369 1.049174407 1.384604095 1.532726746</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="-2.44686166" y3="0.40926218" z3="1.90983729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69621644" y3="-0.37584196" z3="1.69938661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.96708183" y3="1.16217314" z3="2.55883779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6984941" y3="0.90203562" z3="0.95253465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68576044" y3="-0.18517396" z3="2.57887342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19588583" y3="-0.85726556" z3="1.86146413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.401264" y3="0.62879713" z3="2.8029282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39724471" y3="-0.95313074" z3="3.87064759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7523101" y3="-1.82606868" z3="3.64803544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33489217" y3="-1.37624084" z3="4.26550424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.75887769" y3="-0.10855906" z3="4.96732038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23934163" y3="0.89200245" z3="5.03645635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69458382" y3="0.09278048" z3="4.74422968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86250623" y3="-0.71983005" z3="6.36928628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10553202" y3="-0.55346279" z3="8.77767253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08974846" y3="-0.87023727" z3="9.1719137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72587504" y3="0.21975163" z3="9.47740575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18208799" y3="-1.78274767" z3="8.83901144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61498845" y3="-2.5549733" z3="8.17701243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19213756" y3="-2.19494597" z3="9.86816853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25596477" y3="-1.49321388" z3="8.41211072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71489903" y3="-0.77295786" z3="9.12074501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22731559" y3="-0.98560573" z3="7.43129868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15406237" y3="-2.72859499" z3="8.29717684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.14036314" y3="-2.42163805" z3="7.8991916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72018787" y3="-3.41636103" z3="7.54669466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36441183" y3="-3.48540431" z3="9.60861303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76686716" y3="-2.815166" z3="10.39121778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41776626" y3="-3.90699219" z3="9.98838249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07582811" y3="-4.32193981" z3="9.48208316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5380304" y3="-1.75425419" z3="6.55275801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2790393" y3="0.04832139" z3="7.40632576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.54930004" y3="0.80705468" z3="7.09984484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.28544323" y3="0.35088252" z3="5.80992636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.50038928" y3="0.85438203" z3="5.22461402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.25162462" y3="0.47352317" z3="5.28392179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03581967" y3="-0.72377268" z3="5.85154351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33618741" y3="0.94477516" z3="7.21610473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51107961" y3="2.03407704" z3="7.14671887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20020496" y3="0.51296029" z3="7.75922804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07107212" y3="0.68461293" z3="8.03891128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82150304" y3="-0.39076014" z3="7.96946397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27637126" y3="0.89489556" z3="9.10715237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87033034" y3="1.55774487" z3="7.62012547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92328498" y3="2.28598075" z3="6.61690659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2602645" y3="1.8895819" z3="8.50030224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4469,.4093,1.9098;-1.6962,-.3758,1.6994;-1.9671,1.1622,2.5588;-2.6985,.902,.9525;-3.6858,-.1852,2.5789;-4.1959,-.8573,1.8615;-4.4013,.6288,2.8029;-3.3972,-.9531,3.8706;-2.7523,-1.8261,3.648;-4.3349,-1.3762,4.2655;-2.7589,-.1086,4.9673;-3.2393,.892,5.0365;-1.6946,.0928,4.7442;-2.8625,-.7198,6.3693;-2.1055,-.5535,8.7777;-3.0897,-.8702,9.1719;-1.7259,.2198,9.4774;-1.1821,-1.7827,8.839;-1.615,-2.555,8.177;-1.1921,-2.1949,9.8682;.256,-1.4932,8.4121;.7149,-.773,9.1207;.2273,-.9856,7.4313;1.1541,-2.7286,8.2972;2.1404,-2.4216,7.8992;.7202,-3.4164,7.5467;1.3644,-3.4854,9.6086;1.7669,-2.8152,10.3912;.4178,-3.907,9.9884;2.0758,-4.3219,9.4821;-3.538,-1.7543,6.5528;-2.279,.0483,7.4063;-1.5493,.8071,7.0998;-6.2854,.3509,5.8099;-5.5004,.8544,5.2246;-7.2516,.4735,5.2839;-6.0358,-.7238,5.8515;-6.3362,.9448,7.2161;-6.5111,2.0341,7.1467;-7.2002,.513,7.7592;-5.0711,.6846,8.0389;-4.8215,-.3908,7.9695;-5.2764,.8949,9.1072;-3.8703,1.5577,7.6201;-3.9233,2.286,6.6169;-3.2603,1.8896,8.5003;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.722745199782</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="132">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="132">-182.39175851 22.73885251 30.85671197 44.23559216 53.30434764 70.17310048 90.49881743 93.02413099 109.22876357 132.21332923 134.96984215 147.91149331 154.51093429 177.21513719 190.19489987 212.31572324 235.47594496 260.35059714 270.66069660 289.09151067 290.97615578 299.97987518 306.53082899 328.31553516 378.85178580 404.14769088 438.81620225 455.34217326 488.46790785 529.24842539 624.06132050 649.70421239 684.59961396 754.91801199 765.30897119 769.82956622 790.80610141 826.70856068 830.18815372 848.18799414 853.80169669 888.08271791 902.97223847 910.00986179 934.31164132 946.30389844 958.20149102 976.48703433 999.95181774 1022.73233181 1036.76060481 1038.29874418 1087.10451643 1089.77497376 1104.44182984 1112.61905134 1128.85990487 1133.01632463 1135.02548565 1141.12277130 1145.60846616 1156.02210364 1206.62985165 1232.67191349 1236.51447873 1264.10448016 1281.13709735 1289.77689501 1306.48282997 1309.65316349 1319.81877181 1330.52816584 1340.28912231 1350.51897877 1368.40454845 1378.32138052 1383.72507769 1389.04379206 1392.36540190 1393.79767903 1408.75136156 1416.45844939 1419.55766526 1421.73810388 1424.71140109 1461.00210054 1468.28859987 1474.21324122 1478.25619289 1479.04965809 1485.10183637 1485.63101609 1486.15661498 1490.59547362 1494.68020834 1495.31157120 1496.61942230 1503.18274886 1504.00104453 1511.94762652 1521.26942594 1661.84492432 1697.06426648 2849.05023881 2987.28435496 2989.16887489 2999.42180433 3001.81062221 3007.14582658 3011.80711766 3014.93919811 3016.64366725 3017.25869924 3021.02627956 3021.86103503 3023.03178486 3054.65217654 3059.58188814 3066.39551784 3066.84935483 3067.67082436 3076.54170909 3078.83801096 3090.39809115 3096.49848250 3100.89546397 3110.53990736 3119.76632052 3123.05962980 3123.59787132 3153.04769386 3159.13521761</array>
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                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
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</formula>
</molecule>
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                        <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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.8352,3.7815,.8674;-2.0959,4.5522,.5781;-2.4462,3.2678,1.7635;-3.7687,4.2993,1.1554;-3.0696,2.7938,-.2751;-3.5533,3.3251,-1.1179;-3.7887,2.0209,.057;-1.8021,2.0997,-.7784;-1.1067,2.8537,-1.1974;-2.0547,1.4359,-1.6207;-1.0844,1.2707,.2805;-1.8063,.6867,.8925;-.5505,1.9205,.9986;-.0954,.2473,-.2891;1.7439,-1.4021,.2563;1.4132,-2.1192,-.5187;2.083,-2.0126,1.1188;2.9483,-.6401,-.3237;2.593,-.0871,-1.2124;3.7052,-1.3694,-.6766;3.5905,.3357,.6609;4.0128,-.2276,1.5187;2.7937,.9786,1.0761;4.6788,1.2315,.0616;5.013,1.9556,.8293;4.2363,1.8321,-.7557;5.898,.4795,-.4721;6.3442,-.1579,.3142;5.6298,-.1769,-1.3179;6.6795,1.1769,-.8251;-.0259,.0634,-1.5226;.582,-.5378,.6756;.597,-.1463,1.6996;-3.2719,-1.294,-1.1319;-3.2695,-.5726,-.3;-4.3031,-1.3752,-1.526;-2.6172,-.8933,-1.9255;-2.7544,-2.6443,-.6403;-3.3787,-2.9896,.2041;-2.8668,-3.3908,-1.4515;-1.2852,-2.6191,-.209;-.6938,-2.1271,-1.0038;-.907,-3.6573,-.1278;-1.0524,-1.9362,1.1545;-1.9726,-1.351,1.7463;-.2612,-2.453,1.7577;</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">-738.722745199782</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418054618184</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.304690581598</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">0.435901134835</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439677873112</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.283067326670</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">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054017564</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">0.000117595093</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.368393313260</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.354351886522</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">-738.722745199782</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418054618184</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.304690581598</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">0.435901134835</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439677873112</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.283067326670</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">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054017564</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">0.000117595093</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.368393313260</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.354351886522</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-2.44686166" y3="0.40926218" z3="1.90983729">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-1.69621644" y3="-0.37584196" z3="1.69938661">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-1.96708183" y3="1.16217314" z3="2.55883779">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-2.6984941" y3="0.90203562" z3="0.95253465">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-3.68576044" y3="-0.18517396" z3="2.57887342">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-4.19588583" y3="-0.85726556" z3="1.86146413">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-4.401264" y3="0.62879713" z3="2.8029282">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-3.39724471" y3="-0.95313074" z3="3.87064759">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-2.7523101" y3="-1.82606868" z3="3.64803544">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-4.33489217" y3="-1.37624084" z3="4.26550424">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.75887769" y3="-0.10855906" z3="4.96732038">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.23934163" y3="0.89200245" z3="5.03645635">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-1.69458382" y3="0.09278048" z3="4.74422968">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.86250623" y3="-0.71983005" z3="6.36928628">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.10553202" y3="-0.55346279" z3="8.77767253">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.08974846" y3="-0.87023727" z3="9.1719137">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-1.72587504" y3="0.21975163" z3="9.47740575">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.18208799" y3="-1.78274767" z3="8.83901144">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.61498845" y3="-2.5549733" z3="8.17701243">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-1.19213756" y3="-2.19494597" z3="9.86816853">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="0.25596477" y3="-1.49321388" z3="8.41211072">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="0.71489903" y3="-0.77295786" z3="9.12074501">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="0.22731559" y3="-0.98560573" z3="7.43129868">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="1.15406237" y3="-2.72859499" z3="8.29717684">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="2.14036314" y3="-2.42163805" z3="7.8991916">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="0.72018787" y3="-3.41636103" z3="7.54669466">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="1.36441183" y3="-3.48540431" z3="9.60861303">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.76686716" y3="-2.815166" z3="10.39121778">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="0.41776626" y3="-3.90699219" z3="9.98838249">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="2.07582811" y3="-4.32193981" z3="9.48208316">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.5380304" y3="-1.75425419" z3="6.55275801">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.2790393" y3="0.04832139" z3="7.40632576">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.54930004" y3="0.80705468" z3="7.09984484">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-6.28544323" y3="0.35088252" z3="5.80992636">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-5.50038928" y3="0.85438203" z3="5.22461402">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-7.25162462" y3="0.47352317" z3="5.28392179">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-6.03581967" y3="-0.72377268" z3="5.85154351">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.33618741" y3="0.94477516" z3="7.21610473">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.51107961" y3="2.03407704" z3="7.14671887">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-7.20020496" y3="0.51296029" z3="7.75922804">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.07107212" y3="0.68461293" z3="8.03891128">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-4.82150304" y3="-0.39076014" z3="7.96946397">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.27637126" y3="0.89489556" z3="9.10715237">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-3.87033034" y3="1.55774487" z3="7.62012547">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-3.92328498" y3="2.28598075" z3="6.61690659">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.2602645" y3="1.8895819" z3="8.50030224">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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