<?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="-1.28964499" y3="-1.04828772" z3="3.28912912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.34660715" y3="-1.18627069" z3="3.57591982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.68582964" y3="-1.70219726" z3="3.94384089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.15105857" y3="-1.39397134" z3="2.24760819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86812298" y3="0.41206546" z3="3.44106064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.4321651" y3="1.02716839" z3="2.71282088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20071704" y3="0.51843661" z3="3.16760859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.08588896" y3="1.00561722" z3="4.83837297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.6581636" y3="2.02633485" z3="4.84093564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.50145882" y3="0.43026139" z3="5.58226856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.55601044" y3="1.07885795" z3="5.28730922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.19671703" y3="1.30990568" z3="4.41653341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.67785865" y3="1.89486972" z3="6.02502535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.12092609" y3="-0.18416209" z3="5.94424158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.06785114" y3="-1.69143222" z3="7.97378571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.92131991" y3="-2.14227063" z3="7.43512489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.39455238" y3="-1.53279867" z3="9.02446077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.90956756" y3="-2.704576" z3="7.99154797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23698937" y3="-3.6386762" z3="8.49623711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.08342064" y3="-2.29514913" z3="8.60604928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39334834" y3="-3.04026501" z3="6.59323405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96996253" y3="-2.12104011" z3="6.15107192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.2529459" y3="-3.29944443" z3="5.94980546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35106424" y3="-4.15908449" z3="6.53204963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.10764942" y3="-4.35923726" z3="5.47126508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.78927141" y3="-5.09657478" z3="6.92792543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.94230983" y3="-3.85118046" z3="7.28646243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38701997" y3="-2.90454164" z3="6.92844495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.76304011" y3="-3.74124058" z3="8.37016777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.6923814" y3="-4.65154627" z3="7.15036558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92427426" y3="-0.89824798" z3="5.31449685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.76216747" y3="-0.37237769" z3="7.3129433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85212284" y3="0.1429236" z3="7.65034755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.6115732" y3="2.94856869" z3="8.03002661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90311133" y3="2.95360651" z3="6.96355625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.63671518" y3="3.45640992" z3="8.10559507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3719241" y3="3.5205994" z3="8.595257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48664538" y3="1.51371363" z3="8.54163849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29578692" y3="1.52722301" z3="9.63361348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45355723" y3="0.9887456" z3="8.40875055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.37515754" y3="0.71016744" z3="7.84623137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.47447821" y3="0.80534268" z3="6.74996729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.48718852" y3="-0.36158935" z3="8.08315929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98122714" y3="1.16943741" z3="8.27371292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.56983115" y3="2.3115631" z3="8.00392862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.66528183" y3="0.69479997" z3="9.24399067">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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 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:-1.2896,-1.0483,3.2891;-2.3466,-1.1863,3.5759;-.6858,-1.7022,3.9438;-1.1511,-1.394,2.2476;-.8681,.4121,3.4411;-1.4322,1.0272,2.7128;.2007,.5184,3.1676;-1.0859,1.0056,4.8384;-.6582,2.0263,4.8409;-.5015,.4303,5.5823;-2.556,1.0789,5.2873;-3.1967,1.3099,4.4165;-2.6779,1.8949,6.025;-3.1209,-.1842,5.9442;-3.0679,-1.6914,7.9738;-3.9213,-2.1423,7.4351;-3.3946,-1.5328,9.0245;-1.9096,-2.7046,7.9915;-2.237,-3.6387,8.4962;-1.0834,-2.2951,8.606;-1.3933,-3.0403,6.5932;-.97,-2.121,6.1511;-2.2529,-3.2994,5.9498;-.3511,-4.1591,6.532;-.1076,-4.3592,5.4713;-.7893,-5.0966,6.9279;.9423,-3.8512,7.2865;1.387,-2.9045,6.9284;.763,-3.7412,8.3702;1.6924,-4.6515,7.1504;-3.9243,-.8982,5.3145;-2.7622,-.3724,7.3129;-1.8521,.1429,7.6503;-6.6116,2.9486,8.03;-6.9031,2.9536,6.9636;-5.6367,3.4564,8.1056;-7.3719,3.5206,8.5953;-6.4866,1.5137,8.5416;-6.2958,1.5272,9.6336;-7.4536,.9887,8.4088;-5.3752,.7102,7.8462;-5.4745,.8053,6.75;-5.4872,-.3616,8.0832;-3.9812,1.1694,8.2737;-3.5698,2.3116,8.0039;-3.6653,.6948,9.244;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723199923613</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">0.008321614645 0.000846011265 0.027828902494 0.008512604831</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">-0.008314373 0.000064159 0.000082348 0.000176128 0.000291725 0.000354137 0.000388354 0.000750449 0.000998714 0.001293015 0.001567951 0.001959854 0.002876929 0.003246415 0.003693275 0.004582842 0.005189772 0.005687524 0.007101352 0.008216457 0.008774174 0.010958456 0.012584338 0.012876374 0.015136673 0.017444104 0.020097905 0.024864895 0.025916501 0.030334270 0.032708481 0.032870929 0.034017276 0.034224322 0.036562558 0.044593814 0.045053665 0.046697241 0.047406548 0.049569965 0.050248197 0.051059909 0.052154875 0.052392800 0.053540756 0.053949829 0.056896263 0.057320894 0.059791140 0.068604433 0.070118956 0.070574358 0.071353273 0.072607333 0.074737469 0.076316608 0.077767254 0.081151101 0.082979656 0.087207959 0.090940974 0.096611819 0.097568714 0.099477501 0.108030873 0.110737574 0.113315554 0.113704735 0.116700765 0.131449611 0.133650715 0.136642999 0.137861325 0.140557480 0.145647198 0.149641280 0.156634230 0.169524544 0.170479993 0.173203238 0.175196257 0.179795222 0.192526756 0.201920766 0.209977658 0.213179382 0.217336332 0.234491985 0.248691771 0.254155840 0.305350410 0.316647313 0.347607517 0.377697525 0.413618276 0.449859640 0.494676339 0.506269434 0.565646745 0.596968447 0.615973636 0.627495008 0.675024647 0.726735010 0.742204415 0.746094030 0.753386883 0.765315256 0.770296503 0.776801272 0.781639212 0.782430304 0.785209060 0.802906144 0.805406231 0.814106759 0.820407635 0.835301401 0.844590885 0.849996906 0.859749602 0.869975485 0.889425563 0.896949334 0.899322089 0.902326934 0.910568941 0.911894323 0.924636805 0.973837184 1.352765574 1.449542095</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="-1.29219232" y3="-1.04930806" z3="3.29119766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.34828711" y3="-1.18553669" z3="3.58245173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.68641319" y3="-1.70188325" z3="3.94543454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.15742824" y3="-1.39759386" z3="2.24997612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86908929" y3="0.41106271" z3="3.43832618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.43399961" y3="1.02493093" z3="2.70965788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19937435" y3="0.51593672" z3="3.16245921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.08342461" y3="1.00777005" z3="4.83481954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.65488211" y3="2.02828451" z3="4.83379272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.49777191" y3="0.4332839" z3="5.57838276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.55230325" y3="1.08241227" z3="5.28810901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.19508471" y3="1.31394938" z3="4.4189114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.66991208" y3="1.9009714" z3="6.02312915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11882406" y3="-0.18155352" z3="5.94591224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.0585467" y3="-1.69671691" z3="7.96923421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.91375688" y3="-2.14379527" z3="7.43001549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.38608101" y3="-1.53618206" z3="9.01994443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.90614898" y3="-2.71755351" z3="7.99030713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24042214" y3="-3.65018556" z3="8.49334217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07894377" y3="-2.31384299" z3="8.60731691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38901064" y3="-3.05378832" z3="6.59253655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96760336" y3="-2.13345292" z3="6.15097323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.24840864" y3="-3.31397748" z3="5.94911986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34420987" y3="-4.17035188" z3="6.53080534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.10009145" y3="-4.36895636" z3="5.46983982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.77915968" y3="-5.10973791" z3="6.92590109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.94824739" y3="-3.85836478" z3="7.28518375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38938447" y3="-2.91011575" z3="6.92699675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.76823135" y3="-3.74860314" z3="8.3687689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.70135845" y3="-4.65598454" z3="7.14954103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93375956" y3="-0.88619794" z3="5.31591655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.74441171" y3="-0.38387761" z3="7.3030765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84503002" y3="0.14365747" z3="7.64932653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.62978129" y3="2.95468421" z3="8.02972768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91543605" y3="2.95959893" z3="6.9617536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.65942937" y3="3.47037636" z3="8.11145886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.39664738" y3="3.52138049" z3="8.59149497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49924801" y3="1.51987137" z3="8.54023833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32115678" y3="1.53282809" z3="9.63442997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46051045" y3="0.987946" z3="8.39561141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.37512337" y3="0.72455445" z3="7.85409439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.46601894" y3="0.81649887" z3="6.7569974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47805115" y3="-0.34775196" z3="8.09155329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99200324" y3="1.19726631" z3="8.29297309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.57714984" y3="2.3321628" z3="8.02027226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.65481202" y3="0.70634126" z3="9.24657666">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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 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:-1.2922,-1.0493,3.2912;-2.3483,-1.1855,3.5825;-.6864,-1.7019,3.9454;-1.1574,-1.3976,2.25;-.8691,.4111,3.4383;-1.434,1.0249,2.7097;.1994,.5159,3.1625;-1.0834,1.0078,4.8348;-.6549,2.0283,4.8338;-.4978,.4333,5.5784;-2.5523,1.0824,5.2881;-3.1951,1.3139,4.4189;-2.6699,1.901,6.0231;-3.1188,-.1816,5.9459;-3.0585,-1.6967,7.9692;-3.9138,-2.1438,7.43;-3.3861,-1.5362,9.0199;-1.9061,-2.7176,7.9903;-2.2404,-3.6502,8.4933;-1.0789,-2.3138,8.6073;-1.389,-3.0538,6.5925;-.9676,-2.1335,6.151;-2.2484,-3.314,5.9491;-.3442,-4.1704,6.5308;-.1001,-4.369,5.4698;-.7792,-5.1097,6.9259;.9482,-3.8584,7.2852;1.3894,-2.9101,6.927;.7682,-3.7486,8.3688;1.7014,-4.656,7.1495;-3.9338,-.8862,5.3159;-2.7444,-.3839,7.3031;-1.845,.1437,7.6493;-6.6298,2.9547,8.0297;-6.9154,2.9596,6.9618;-5.6594,3.4704,8.1115;-7.3966,3.5214,8.5915;-6.4992,1.5199,8.5402;-6.3212,1.5328,9.6344;-7.4605,.9879,8.3956;-5.3751,.7246,7.8541;-5.466,.8165,6.757;-5.4781,-.3478,8.0916;-3.992,1.1973,8.293;-3.5771,2.3322,8.0203;-3.6548,.7063,9.2466;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722726549633</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">0.006010817585 0.000631066139 0.026664710128 0.008512446788</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">-0.006532818 0.000063893 0.000081986 0.000175601 0.000290891 0.000354418 0.000383748 0.000722028 0.000997153 0.001282617 0.001558561 0.001958850 0.002876204 0.003239501 0.003669028 0.004539194 0.005164217 0.005675766 0.007100600 0.008029916 0.008662334 0.010853971 0.012576796 0.012868269 0.015123496 0.017248719 0.020075093 0.024862207 0.025914534 0.030318634 0.032704372 0.032870875 0.034017129 0.034221658 0.036562104 0.044578464 0.045053588 0.046677831 0.047400684 0.049569678 0.050243905 0.051059945 0.052155263 0.052392832 0.053542070 0.053943789 0.056895491 0.057315206 0.059792109 0.068593413 0.070117356 0.070574299 0.071350459 0.072607313 0.074737732 0.076305641 0.077754114 0.081148903 0.082978211 0.087192120 0.090928035 0.096611518 0.097568505 0.099474489 0.108030634 0.110737261 0.113315239 0.113704970 0.116700357 0.131449005 0.133649488 0.136645708 0.137861291 0.140556823 0.145647421 0.149640921 0.156635193 0.169524557 0.170479962 0.173206261 0.175197474 0.179794964 0.192527630 0.201920606 0.209976963 0.213179504 0.217340592 0.234509406 0.248697847 0.254155593 0.305350102 0.316647196 0.347607456 0.377698947 0.413618519 0.449859608 0.494677656 0.506271035 0.565646982 0.596969905 0.616003948 0.627495201 0.675026288 0.726803848 0.742204925 0.746094165 0.753387749 0.765315569 0.770296846 0.776809502 0.781642432 0.782430335 0.785209048 0.802906534 0.805406418 0.814108584 0.820411861 0.835301398 0.844591203 0.849996976 0.859752116 0.869976196 0.889425541 0.896949257 0.899322765 0.902327243 0.910570602 0.911894246 0.924636735 0.973839311 1.353200827 1.449542239</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="-1.2958638" y3="-1.05057636" z3="3.29407203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.35092172" y3="-1.1851182" z3="3.59022752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.68773026" y3="-1.70178625" z3="3.94748037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.16541472" y3="-1.40152325" z3="2.25312833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87116191" y3="0.4098701" z3="3.43594044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.43741775" y3="1.02225362" z3="2.70701275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1967258" y3="0.51309717" z3="3.15693222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.0809468" y3="1.0104801" z3="4.83148827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.65117335" y3="2.03059896" z3="4.826149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.49390791" y3="0.43699859" z3="5.57466889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.54816762" y3="1.08727996" z3="5.28995481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.19344604" y3="1.32010842" z3="4.42288709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.66103747" y3="1.90771464" z3="6.02327473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11584911" y3="-0.17782278" z3="5.94807454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.04961868" y3="-1.70170799" z3="7.96415665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.90704785" y3="-2.14381831" z3="7.42420168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.37781801" y3="-1.53988786" z3="9.01501008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.9032269" y3="-2.72976086" z3="7.98781317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24426228" y3="-3.66055984" z3="8.48956247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07515452" y3="-2.33092061" z3="8.60691181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38476856" y3="-3.06738608" z3="6.59093583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96588231" y3="-2.14632098" z3="6.14857045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.24342634" y3="-3.33052407" z3="5.94760104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33722208" y3="-4.18156812" z3="6.53025034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.09244261" y3="-4.37983128" z3="5.46935179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.76931047" y3="-5.12221518" z3="6.92553784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.95466398" y3="-3.86585592" z3="7.28417523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39270658" y3="-2.9162339" z3="6.925858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.77482756" y3="-3.75669996" z3="8.36784701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7102154" y3="-4.66114292" z3="7.14816638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94190461" y3="-0.87317278" z3="5.31827229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72621129" y3="-0.39456396" z3="7.2941159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83707256" y3="0.14356698" z3="7.64964299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.64769085" y3="2.9602818" z3="8.02872344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.92584826" y3="2.96497747" z3="6.9588521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.68300823" y3="3.48549997" z3="8.11831747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.423043" y3="3.519721" z3="8.58607708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51061756" y3="1.5256735" z3="8.53806913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34438293" y3="1.53807777" z3="9.63409385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46583241" y3="0.98664531" z3="8.38234946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.37467146" y3="0.73845285" z3="7.86138571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.45676361" y3="0.82694354" z3="6.76345352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46972372" y3="-0.33420334" z3="8.09955338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00226046" y3="1.22393102" z3="8.31195061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.5840966" y3="2.35270552" z3="8.03626526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.64676151" y3="0.71877872" z3="9.24952528">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.2959,-1.0506,3.2941;-2.3509,-1.1851,3.5902;-.6877,-1.7018,3.9475;-1.1654,-1.4015,2.2531;-.8712,.4099,3.4359;-1.4374,1.0223,2.707;.1967,.5131,3.1569;-1.0809,1.0105,4.8315;-.6512,2.0306,4.8261;-.4939,.437,5.5747;-2.5482,1.0873,5.29;-3.1934,1.3201,4.4229;-2.661,1.9077,6.0233;-3.1158,-.1778,5.9481;-3.0496,-1.7017,7.9642;-3.907,-2.1438,7.4242;-3.3778,-1.5399,9.015;-1.9032,-2.7298,7.9878;-2.2443,-3.6606,8.4896;-1.0752,-2.3309,8.6069;-1.3848,-3.0674,6.5909;-.9659,-2.1463,6.1486;-2.2434,-3.3305,5.9476;-.3372,-4.1816,6.5303;-.0924,-4.3798,5.4694;-.7693,-5.1222,6.9255;.9547,-3.8659,7.2842;1.3927,-2.9162,6.9259;.7748,-3.7567,8.3678;1.7102,-4.6611,7.1482;-3.9419,-.8732,5.3183;-2.7262,-.3946,7.2941;-1.8371,.1436,7.6496;-6.6477,2.9603,8.0287;-6.9258,2.965,6.9589;-5.683,3.4855,8.1183;-7.423,3.5197,8.5861;-6.5106,1.5257,8.5381;-6.3444,1.5381,9.6341;-7.4658,.9866,8.3823;-5.3747,.7385,7.8614;-5.4568,.8269,6.7635;-5.4697,-.3342,8.0996;-4.0023,1.2239,8.312;-3.5841,2.3527,8.0363;-3.6468,.7188,9.2495;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722400461774</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">0.004245117554 0.000455040764 0.028079673067 0.008512719973</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">-0.005183112 0.000063721 0.000079215 0.000174694 0.000288988 0.000344037 0.000379289 0.000672814 0.000994976 0.001269502 0.001550557 0.001957388 0.002874884 0.003237230 0.003631339 0.004500090 0.005182805 0.005651671 0.007095504 0.007860846 0.008582134 0.010783738 0.012570873 0.012863720 0.015118118 0.017162378 0.020069651 0.024864716 0.025913297 0.030306686 0.032702740 0.032870852 0.034017449 0.034221111 0.036562258 0.044572721 0.045054594 0.046670858 0.047398749 0.049569459 0.050242489 0.051059803 0.052155165 0.052394312 0.053543331 0.053943766 0.056895798 0.057313485 0.059791841 0.068590564 0.070116891 0.070574230 0.071349857 0.072607634 0.074737455 0.076303497 0.077751224 0.081150116 0.082978188 0.087189747 0.090928195 0.096611528 0.097568496 0.099474536 0.108030793 0.110737472 0.113315308 0.113705140 0.116700981 0.131449888 0.133649818 0.136646440 0.137861432 0.140557702 0.145647202 0.149645720 0.156636116 0.169524582 0.170480406 0.173206689 0.175197347 0.179795890 0.192528419 0.201920731 0.209977237 0.213181469 0.217347145 0.234529833 0.248703981 0.254155221 0.305351287 0.316647306 0.347608498 0.377710655 0.413618562 0.449859961 0.494679667 0.506271391 0.565647243 0.596970875 0.616011914 0.627495247 0.675027182 0.726843853 0.742205319 0.746094172 0.753388471 0.765315663 0.770297124 0.776809801 0.781648276 0.782430263 0.785209018 0.802906497 0.805406449 0.814110880 0.820411461 0.835301353 0.844592205 0.849996969 0.859753850 0.869976198 0.889426212 0.896949328 0.899328924 0.902327158 0.910571108 0.911894367 0.924637807 0.973841229 1.353498676 1.449549797</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="-1.30058695" y3="-1.05240892" z3="3.29738537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.35440956" y3="-1.18489431" z3="3.59921326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.68980905" y3="-1.70212748" z3="3.94978923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.17527303" y3="-1.40642401" z3="2.25679157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87384062" y3="0.40805681" z3="3.43298872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.44219631" y3="1.01877673" z3="2.70425411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19316174" y3="0.50935838" z3="3.14970806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.07749348" y3="1.01332434" z3="4.82739124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.64631086" y3="2.03293917" z3="4.81689313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.48874778" y3="0.44121549" z3="5.57019437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5425679" y3="1.09311156" z3="5.29204202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.19099642" y3="1.32784032" z3="4.42780847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.64889745" y3="1.91558756" z3="6.02336024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11140369" y3="-0.17271327" z3="5.95080757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.0408793" y3="-1.70541252" z3="7.95890741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.90050401" y3="-2.14195768" z3="7.4177816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.36977271" y3="-1.54272462" z3="9.00985789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.90050488" y3="-2.74039032" z3="7.98464505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24785385" y3="-3.6692556" z3="8.4855039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07151431" y3="-2.34585392" z3="8.60532373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38094792" y3="-3.08003994" z3="6.58874175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96427765" y3="-2.15871088" z3="6.14490373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.23896694" y3="-3.34603388" z3="5.94558818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33115214" y3="-4.19233764" z3="6.53013874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08591831" y3="-4.39161336" z3="5.46952661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.76106139" y3="-5.13343236" z3="6.92675587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9606075" y3="-3.87344831" z3="7.283153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39611571" y3="-2.9227338" z3="6.92466395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.78174692" y3="-3.76504029" z3="8.36706833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.71796087" y3="-4.66690653" z3="7.14620015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94724825" y3="-0.85970874" z3="5.32128974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70804013" y3="-0.40307056" z3="7.28648214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82850303" y3="0.14402861" z3="7.65134024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.66541993" y3="2.96455193" z3="8.02699719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.93353027" y3="2.96886292" z3="6.95459893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70737668" y3="3.50026449" z3="8.12675079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.45112268" y3="3.51558763" z3="8.57819621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52148032" y3="1.5303194" z3="8.5353689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.36620947" y3="1.5423065" z3="9.63296951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.47056788" y3="0.9841982" z3="8.36931678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.37402691" y3="0.75135691" z3="7.86823744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.44647656" y3="0.83721837" z3="6.76948745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46198595" y3="-0.32176067" z3="8.10629124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01230161" y3="1.24853244" z3="8.33194892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.59201561" y3="2.37299797" z3="8.05692244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.64136974" y3="0.72902014" z3="9.25430309">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3006,-1.0524,3.2974;-2.3544,-1.1849,3.5992;-.6898,-1.7021,3.9498;-1.1753,-1.4064,2.2568;-.8738,.4081,3.433;-1.4422,1.0188,2.7043;.1932,.5094,3.1497;-1.0775,1.0133,4.8274;-.6463,2.0329,4.8169;-.4887,.4412,5.5702;-2.5426,1.0931,5.292;-3.191,1.3278,4.4278;-2.6489,1.9156,6.0234;-3.1114,-.1727,5.9508;-3.0409,-1.7054,7.9589;-3.9005,-2.142,7.4178;-3.3698,-1.5427,9.0099;-1.9005,-2.7404,7.9846;-2.2479,-3.6693,8.4855;-1.0715,-2.3459,8.6053;-1.3809,-3.08,6.5887;-.9643,-2.1587,6.1449;-2.239,-3.346,5.9456;-.3312,-4.1923,6.5301;-.0859,-4.3916,5.4695;-.7611,-5.1334,6.9268;.9606,-3.8734,7.2832;1.3961,-2.9227,6.9247;.7817,-3.765,8.3671;1.718,-4.6669,7.1462;-3.9472,-.8597,5.3213;-2.708,-.4031,7.2865;-1.8285,.144,7.6513;-6.6654,2.9646,8.027;-6.9335,2.9689,6.9546;-5.7074,3.5003,8.1268;-7.4511,3.5156,8.5782;-6.5215,1.5303,8.5354;-6.3662,1.5423,9.633;-7.4706,.9842,8.3693;-5.374,.7514,7.8682;-5.4465,.8372,6.7695;-5.462,-.3218,8.1063;-4.0123,1.2485,8.3319;-3.592,2.373,8.0569;-3.6414,.729,9.2543;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722194052065</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">0.002940287754 0.000336435500 0.028449508445 0.008512741284</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">-0.004018378 0.000061958 0.000077800 0.000172119 0.000287974 0.000331379 0.000368001 0.000599754 0.000992268 0.001244792 0.001533898 0.001955312 0.002873110 0.003221770 0.003588566 0.004454954 0.005162690 0.005642938 0.007091486 0.007703941 0.008567099 0.010746025 0.012569053 0.012860798 0.015115313 0.017114876 0.020065208 0.024865235 0.025912819 0.030297768 0.032702088 0.032870840 0.034017486 0.034220904 0.036562257 0.044572166 0.045055166 0.046669277 0.047398238 0.049569289 0.050242868 0.051059616 0.052155320 0.052393103 0.053544847 0.053943651 0.056895774 0.057312980 0.059791508 0.068589305 0.070116875 0.070574624 0.071350097 0.072607575 0.074737127 0.076302277 0.077750495 0.081149433 0.082977932 0.087188233 0.090926300 0.096611450 0.097568374 0.099474704 0.108030707 0.110737454 0.113315268 0.113705136 0.116700838 0.131449806 0.133650018 0.136647133 0.137861409 0.140557757 0.145647090 0.149644690 0.156637510 0.169524590 0.170480404 0.173206406 0.175197190 0.179796006 0.192528850 0.201922214 0.209977683 0.213181248 0.217357083 0.234550674 0.248709970 0.254157470 0.305350770 0.316647069 0.347608224 0.377726690 0.413618638 0.449859864 0.494679374 0.506271985 0.565647506 0.596971035 0.616011783 0.627495193 0.675028975 0.726875231 0.742205324 0.746094268 0.753388575 0.765316099 0.770297141 0.776809559 0.781656854 0.782430304 0.785209139 0.802907179 0.805406729 0.814111928 0.820410811 0.835301301 0.844594372 0.849997016 0.859756855 0.869977554 0.889426462 0.896949193 0.899337259 0.902327239 0.910571894 0.911894369 0.924638108 0.973844854 1.353797650 1.449548955</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="-1.30675301" y3="-1.05396413" z3="3.30177812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.35914821" y3="-1.1842055" z3="3.60980085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.69297254" y3="-1.70200964" z3="3.95300965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.1871989" y3="-1.41145771" z3="2.2616405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87783852" y3="0.40655817" z3="3.43020079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.44913153" y3="1.01528387" z3="2.70205615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.18792724" y3="0.50571639" z3="3.14132936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.07366477" y3="1.01728318" z3="4.82340124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.64061606" y3="2.03616356" z3="4.80675751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.48265891" y3="0.44658966" z3="5.56545277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53604467" y3="1.10104954" z3="5.29558657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.18796373" y3="1.33966622" z3="4.43500525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.63537834" y3="1.92389887" z3="6.02734477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10648651" y3="-0.16589557" z3="5.95316247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.03238479" y3="-1.70849387" z3="7.95298614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.89381567" y3="-2.13947183" z3="7.41016083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.36245658" y3="-1.54470396" z3="9.00377672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89780585" y3="-2.74995217" z3="7.98130212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2507795" y3="-3.67653572" z3="8.48233611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06780644" y3="-2.35877563" z3="8.60276461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37763048" y3="-3.09296436" z3="6.58655868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96332598" y3="-2.17193773" z3="6.13992604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.2350511" y3="-3.36318181" z3="5.94424783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32578363" y3="-4.2035594" z3="6.53101403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08047763" y3="-4.40516324" z3="5.47085203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.75383942" y3="-5.14442489" z3="6.93020613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96608869" y3="-3.88109675" z3="7.28248253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39909059" y3="-2.92956703" z3="6.92311693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.78858371" y3="-3.7727772" z3="8.36663622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.72502431" y3="-4.67295614" z3="7.14476762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95255691" y3="-0.84362574" z3="5.32393589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68999643" y3="-0.41044498" z3="7.27904546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81892421" y3="0.14374617" z3="7.65274869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.68217512" y3="2.96719399" z3="8.02437591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.93792386" y3="2.97090264" z3="6.94898485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.73152974" y3="3.5137747" z3="8.13608771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.47957219" y3="3.50924795" z3="8.56762792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53121348" y3="1.53353408" z3="8.53210583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38618714" y3="1.54525933" z3="9.63108778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.47421777" y3="0.98038486" z3="8.35653216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.37271378" y3="0.76300689" z3="7.87416759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4359423" y3="0.84671423" z3="6.77475245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45378418" y3="-0.31062556" z3="8.1117886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0209706" y3="1.2708094" z3="8.35009766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.59941813" y3="2.39221264" z3="8.0760693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.63654476" y3="0.73925043" z3="9.25881987">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3068,-1.054,3.3018;-2.3591,-1.1842,3.6098;-.693,-1.702,3.953;-1.1872,-1.4115,2.2616;-.8778,.4066,3.4302;-1.4491,1.0153,2.7021;.1879,.5057,3.1413;-1.0737,1.0173,4.8234;-.6406,2.0362,4.8068;-.4827,.4466,5.5655;-2.536,1.101,5.2956;-3.188,1.3397,4.435;-2.6354,1.9239,6.0273;-3.1065,-.1659,5.9532;-3.0324,-1.7085,7.953;-3.8938,-2.1395,7.4102;-3.3625,-1.5447,9.0038;-1.8978,-2.75,7.9813;-2.2508,-3.6765,8.4823;-1.0678,-2.3588,8.6028;-1.3776,-3.093,6.5866;-.9633,-2.1719,6.1399;-2.2351,-3.3632,5.9442;-.3258,-4.2036,6.531;-.0805,-4.4052,5.4709;-.7538,-5.1444,6.9302;.9661,-3.8811,7.2825;1.3991,-2.9296,6.9231;.7886,-3.7728,8.3666;1.725,-4.673,7.1448;-3.9526,-.8436,5.3239;-2.69,-.4104,7.279;-1.8189,.1437,7.6527;-6.6822,2.9672,8.0244;-6.9379,2.9709,6.949;-5.7315,3.5138,8.1361;-7.4796,3.5092,8.5676;-6.5312,1.5335,8.5321;-6.3862,1.5453,9.6311;-7.4742,.9804,8.3565;-5.3727,.763,7.8742;-5.4359,.8467,6.7748;-5.4538,-.3106,8.1118;-4.021,1.2708,8.3501;-3.5994,2.3922,8.0761;-3.6365,.7393,9.2588;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722077638345</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">0.002149942591 0.000256084123 0.028107106001 0.008512773543</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">-0.002713841 0.000029593 0.000069337 0.000149246 0.000214771 0.000296695 0.000365135 0.000509022 0.000989638 0.001219990 0.001520287 0.001953540 0.002869470 0.003201428 0.003539955 0.004404184 0.005143669 0.005637169 0.007089910 0.007592484 0.008561003 0.010727854 0.012568786 0.012859922 0.015113779 0.017092786 0.020063059 0.024865198 0.025912644 0.030294837 0.032701958 0.032870829 0.034017479 0.034220933 0.036562268 0.044572311 0.045055137 0.046669489 0.047398258 0.049569153 0.050242744 0.051059557 0.052155120 0.052392887 0.053544388 0.053943574 0.056895541 0.057313230 0.059790917 0.068590800 0.070117054 0.070574537 0.071350090 0.072607542 0.074736928 0.076305218 0.077752019 0.081149216 0.082977545 0.087190683 0.090930209 0.096611930 0.097568940 0.099476147 0.108031842 0.110737603 0.113315249 0.113705231 0.116700998 0.131449807 0.133650646 0.136648432 0.137861526 0.140558348 0.145646980 0.149646100 0.156638046 0.169524539 0.170480416 0.173206162 0.175197742 0.179796861 0.192530075 0.201927327 0.209976944 0.213181640 0.217361047 0.234583087 0.248723943 0.254161978 0.305350225 0.316646789 0.347608346 0.377765245 0.413619603 0.449860764 0.494680169 0.506273901 0.565648570 0.596971183 0.616012198 0.627495096 0.675032118 0.726902331 0.742205438 0.746094282 0.753388492 0.765316090 0.770297352 0.776812032 0.781685599 0.782430887 0.785209119 0.802907151 0.805407327 0.814111738 0.820411069 0.835301789 0.844595909 0.849997090 0.859756107 0.869977337 0.889429654 0.896949289 0.899352246 0.902327994 0.910571660 0.911893998 0.924638821 0.973856879 1.353992494 1.449592813</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="-1.31336564" y3="-1.05501166" z3="3.30622436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.36424744" y3="-1.18290227" z3="3.62056281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.6965071" y3="-1.70134215" z3="3.9562236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.19973972" y3="-1.41606509" z3="2.26662141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88230985" y3="0.40553355" z3="3.42726157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.45694082" y3="1.0122748" z3="2.70006304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.18201704" y3="0.50255482" z3="3.13227227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.06955826" y3="1.02165302" z3="4.81928938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.63463248" y3="2.03972144" z3="4.79636178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.47599699" y3="0.45224002" z3="5.56024655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52890604" y3="1.10967999" z3="5.29967351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.18450194" y3="1.35357049" z3="4.44334359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.62040838" y3="1.93189424" z3="6.03308271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10127532" y3="-0.15859674" z3="5.95513772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.02415389" y3="-1.71143393" z3="7.94655578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.88690901" y3="-2.13731033" z3="7.40170526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.35587062" y3="-1.54641669" z3="8.99694028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89521843" y3="-2.75920082" z3="7.97816056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25353667" y3="-3.68329123" z3="8.48002177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06416964" y3="-2.3710053" z3="8.60013635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37463301" y3="-3.10640298" z3="6.58472349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96261442" y3="-2.18590968" z3="6.13493689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.23158731" y3="-3.38102932" z3="5.94356838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3208041" y3="-4.21534062" z3="6.53253083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.07558924" y3="-4.41979933" z3="5.47287874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.74692795" y3="-5.15578095" z3="6.93483992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97115549" y3="-3.8886592" z3="7.28214324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40143484" y3="-2.93649745" z3="6.92118013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79489896" y3="-3.77958506" z3="8.36642612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.73181007" y3="-4.67888178" z3="7.14429986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95689354" y3="-0.82690075" z3="5.32608713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67275787" y3="-0.41700126" z3="7.27164057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80860252" y3="0.14240951" z3="7.65313396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.69867058" y3="2.96904424" z3="8.02174472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.94154749" y3="2.97226402" z3="6.94347359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.75578586" y3="3.5262177" z3="8.14568024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.50767929" y3="3.50206081" z3="8.55650024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54052011" y3="1.5360488" z3="8.5289828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.40544553" y3="1.54752129" z3="9.62922599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.47740634" y3="0.9758674" z3="8.344324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.37120761" y3="0.77417267" z3="7.87989524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.42581931" y3="0.8560037" z3="6.77991144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4451107" y3="-0.29994403" z3="8.11709744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02878515" y3="1.29229824" z3="8.36658238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.60720972" y3="2.41133654" z3="8.09337004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.63143931" y3="0.75039755" z3="9.26282657">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3134,-1.055,3.3062;-2.3642,-1.1829,3.6206;-.6965,-1.7013,3.9562;-1.1997,-1.4161,2.2666;-.8823,.4055,3.4273;-1.4569,1.0123,2.7001;.182,.5026,3.1323;-1.0696,1.0217,4.8193;-.6346,2.0397,4.7964;-.476,.4522,5.5602;-2.5289,1.1097,5.2997;-3.1845,1.3536,4.4433;-2.6204,1.9319,6.0331;-3.1013,-.1586,5.9551;-3.0242,-1.7114,7.9466;-3.8869,-2.1373,7.4017;-3.3559,-1.5464,8.9969;-1.8952,-2.7592,7.9782;-2.2535,-3.6833,8.48;-1.0642,-2.371,8.6001;-1.3746,-3.1064,6.5847;-.9626,-2.1859,6.1349;-2.2316,-3.381,5.9436;-.3208,-4.2153,6.5325;-.0756,-4.4198,5.4729;-.7469,-5.1558,6.9348;.9712,-3.8887,7.2821;1.4014,-2.9365,6.9212;.7949,-3.7796,8.3664;1.7318,-4.6789,7.1443;-3.9569,-.8269,5.3261;-2.6728,-.417,7.2716;-1.8086,.1424,7.6531;-6.6987,2.969,8.0217;-6.9415,2.9723,6.9435;-5.7558,3.5262,8.1457;-7.5077,3.5021,8.5565;-6.5405,1.536,8.529;-6.4054,1.5475,9.6292;-7.4774,.9759,8.3443;-5.3712,.7742,7.8799;-5.4258,.856,6.7799;-5.4451,-.2999,8.1171;-4.0288,1.2923,8.3666;-3.6072,2.4113,8.0934;-3.6314,.7504,9.2628;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722003403138</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">0.002111222152 0.000236288695 0.029542640727 0.008512114223</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">-0.001063334 -0.000309776 0.000066812 0.000105802 0.000185571 0.000295570 0.000365803 0.000468904 0.000987077 0.001196322 0.001510544 0.001952332 0.002865135 0.003175166 0.003501232 0.004362589 0.005130125 0.005634894 0.007090044 0.007524974 0.008560627 0.010719459 0.012568688 0.012860635 0.015113987 0.017089503 0.020063610 0.024864833 0.025912942 0.030299222 0.032702476 0.032870816 0.034017607 0.034221259 0.036562581 0.044574523 0.045055341 0.046671190 0.047398827 0.049569071 0.050242803 0.051059757 0.052154937 0.052393046 0.053543992 0.053945051 0.056895231 0.057314185 0.059790328 0.068596298 0.070118248 0.070574339 0.071351253 0.072607509 0.074736358 0.076312854 0.077761119 0.081149322 0.082977028 0.087201078 0.090946200 0.096612194 0.097572661 0.099478933 0.108033894 0.110738450 0.113315457 0.113705367 0.116701802 0.131450090 0.133653914 0.136649541 0.137861784 0.140560485 0.145647293 0.149651605 0.156639559 0.169524874 0.170480555 0.173205712 0.175197946 0.179800691 0.192532637 0.201934207 0.209980044 0.213185555 0.217376202 0.234617285 0.248736061 0.254162432 0.305350283 0.316646434 0.347607789 0.377818024 0.413619692 0.449860570 0.494680125 0.506276280 0.565648571 0.596972479 0.616011480 0.627495406 0.675034194 0.726939699 0.742205748 0.746094353 0.753388479 0.765316109 0.770297657 0.776813062 0.781718306 0.782431156 0.785209091 0.802907235 0.805408102 0.814111944 0.820410529 0.835301772 0.844596980 0.849997120 0.859755399 0.869977631 0.889429765 0.896951488 0.899361788 0.902328712 0.910571277 0.911893662 0.924638309 0.973865746 1.354239993 1.449611487</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="-1.31279852" y3="-1.0559991" z3="3.30935759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.363606" y3="-1.18261432" z3="3.62433559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.69608162" y3="-1.70123824" z3="3.96043411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.19942001" y3="-1.41907543" z3="2.27055943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88111208" y3="0.4045204" z3="3.4272771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.45420671" y3="1.00995085" z3="2.69781875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.18363131" y3="0.50013216" z3="3.13380303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.07005201" y3="1.02375324" z3="4.81728821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.63667238" y3="2.0424097" z3="4.79197535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.47655406" y3="0.45656385" z3="5.55983675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52935362" y3="1.10955165" z3="5.29699913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.18518263" y3="1.35197685" z3="4.44068243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.62075645" y3="1.93350779" z3="6.02794645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10161209" y3="-0.16040981" z3="5.95251818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.01670426" y3="-1.72016086" z3="7.93825138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.88130653" y3="-2.14232583" z3="7.39327094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.34951304" y3="-1.55015874" z3="8.98798436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89344107" y3="-2.77427175" z3="7.9752564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2572159" y3="-3.69722168" z3="8.4754249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06296126" y3="-2.3894559" z3="8.60023941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37002252" y3="-3.12050507" z3="6.58288694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96121453" y3="-2.1979687" z3="6.13452102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.22548311" y3="-3.39751274" z3="5.94068869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31204768" y3="-4.2252735" z3="6.53127688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.06445683" y3="-4.4275973" z3="5.47175745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.73459768" y3="-5.16792338" z3="6.93223448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97746368" y3="-3.89317532" z3="7.2827841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40324818" y3="-2.93829574" z3="6.92350753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79918623" y3="-3.78604554" z3="8.3669326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74231447" y3="-4.67943606" z3="7.14498378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96990704" y3="-0.81844987" z3="5.3253837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65477927" y3="-0.43327993" z3="7.25633108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.79992053" y3="0.1355837" z3="7.64567671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71421502" y3="2.97708562" z3="8.02481248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.95287872" y3="2.98094492" z3="6.94620136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77620718" y3="3.54023028" z3="8.15274329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5269071" y3="3.50506433" z3="8.55719874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55097938" y3="1.54440479" z3="8.53107201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.423048" y3="1.55484088" z3="9.63201693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.48272126" y3="0.97871964" z3="8.33975315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.37291181" y3="0.79040899" z3="7.88822686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.42081661" y3="0.86891445" z3="6.78776254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43712971" y3="-0.28394723" z3="8.1266986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0411375" y3="1.32184088" z3="8.38325822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.61757034" y3="2.43496093" z3="8.10536142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.62231063" y3="0.76743234" z3="9.26255818">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3128,-1.056,3.3094;-2.3636,-1.1826,3.6243;-.6961,-1.7012,3.9604;-1.1994,-1.4191,2.2706;-.8811,.4045,3.4273;-1.4542,1.01,2.6978;.1836,.5001,3.1338;-1.0701,1.0238,4.8173;-.6367,2.0424,4.792;-.4766,.4566,5.5598;-2.5294,1.1096,5.297;-3.1852,1.352,4.4407;-2.6208,1.9335,6.0279;-3.1016,-.1604,5.9525;-3.0167,-1.7202,7.9383;-3.8813,-2.1423,7.3933;-3.3495,-1.5502,8.988;-1.8934,-2.7743,7.9753;-2.2572,-3.6972,8.4754;-1.063,-2.3895,8.6002;-1.37,-3.1205,6.5829;-.9612,-2.198,6.1345;-2.2255,-3.3975,5.9407;-.312,-4.2253,6.5313;-.0645,-4.4276,5.4718;-.7346,-5.1679,6.9322;.9775,-3.8932,7.2828;1.4032,-2.9383,6.9235;.7992,-3.786,8.3669;1.7423,-4.6794,7.145;-3.9699,-.8184,5.3254;-2.6548,-.4333,7.2563;-1.7999,.1356,7.6457;-6.7142,2.9771,8.0248;-6.9529,2.9809,6.9462;-5.7762,3.5402,8.1527;-7.5269,3.5051,8.5572;-6.551,1.5444,8.5311;-6.423,1.5548,9.632;-7.4827,.9787,8.3398;-5.3729,.7904,7.8882;-5.4208,.8689,6.7878;-5.4371,-.2839,8.1267;-4.0411,1.3218,8.3833;-3.6176,2.435,8.1054;-3.6223,.7674,9.2626;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721825494461</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">0.004254480271 0.000584036572 0.033869046873 0.008512194616</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">-0.002119985 0.000065538 0.000081573 0.000167259 0.000294572 0.000357733 0.000408204 0.000800565 0.000995204 0.001389979 0.001555305 0.001958715 0.002875463 0.003216277 0.003674522 0.004550075 0.005177603 0.005664912 0.007091081 0.007869963 0.008608533 0.010740525 0.012569926 0.012865877 0.015123265 0.017211863 0.020066791 0.024864564 0.025912898 0.030435702 0.032703674 0.032870833 0.034017571 0.034222450 0.036563563 0.044589574 0.045055913 0.046684201 0.047401827 0.049570843 0.050245339 0.051061929 0.052155058 0.052394371 0.053546363 0.053960146 0.056899789 0.057320381 0.059790260 0.068616073 0.070118244 0.070577189 0.071355330 0.072608091 0.074736602 0.076343013 0.077783986 0.081158842 0.082980240 0.087262497 0.090984748 0.096612355 0.097593442 0.099488386 0.108042571 0.110740207 0.113315600 0.113705290 0.116702849 0.131454109 0.133662709 0.136650313 0.137863102 0.140561160 0.145662809 0.149667416 0.156652611 0.169529071 0.170481180 0.173228560 0.175201317 0.179805899 0.192545803 0.201938062 0.210002706 0.213188043 0.217513193 0.234652693 0.248757996 0.254178177 0.305354054 0.316646253 0.347607269 0.377817001 0.413619700 0.449860246 0.494706706 0.506279930 0.565650960 0.596974439 0.616088361 0.627496232 0.675046119 0.727059622 0.742206060 0.746097405 0.753390529 0.765316881 0.770297884 0.776834036 0.781739381 0.782431130 0.785209007 0.802907249 0.805408095 0.814112967 0.820424249 0.835301640 0.844596970 0.849997417 0.859756764 0.869977465 0.889430100 0.896950996 0.899365526 0.902329573 0.910571884 0.911894155 0.924637778 0.973861493 1.355114622 1.449620862</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="-1.31810841" y3="-1.05664777" z3="3.31184436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.36812546" y3="-1.18322956" z3="3.62933949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.69938137" y3="-1.70117858" z3="3.96182924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20786417" y3="-1.42105924" z3="2.27302821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88628082" y3="0.40421696" z3="3.42699524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.46300755" y3="1.00867461" z3="2.69956398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.17710415" y3="0.49973246" z3="3.12806629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.06821735" y3="1.0255584" z3="4.81771371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.63234633" y3="2.04313607" z3="4.78937914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.47245236" y3="0.45836048" z3="5.55866611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52571142" y3="1.1180049" z3="5.30294095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.1828091" y3="1.36615614" z3="4.44897095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.61325376" y3="1.93747278" z3="6.04060176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10017668" y3="-0.14894869" z3="5.95714367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.02376197" y3="-1.70880593" z3="7.94259743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.88562293" y3="-2.13233147" z3="7.39463532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.35621317" y3="-1.5500384" z3="8.99330807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8961097" y3="-2.75923625" z3="7.97242014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25873753" y3="-3.68170615" z3="8.474458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06397601" y3="-2.37496952" z3="8.59545078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37323707" y3="-3.11321719" z3="6.58124243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96179627" y3="-2.19497433" z3="6.12627269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.22859443" y3="-3.39433642" z3="5.94056315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31734574" y3="-4.22163663" z3="6.53499763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.07123269" y3="-4.43005991" z3="5.47625622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.74245634" y3="-5.16139115" z3="6.94009636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97488704" y3="-3.89276128" z3="7.28346024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40354086" y3="-2.93991056" z3="6.92248971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80039293" y3="-3.78511048" z3="8.36815326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.73668242" y3="-4.681704" z3="7.14390886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95503332" y3="-0.81641451" z3="5.32967595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67676417" y3="-0.40640162" z3="7.27796097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80401972" y3="0.14171604" z3="7.65362941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70577759" y3="2.96938872" z3="8.02116612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.93931693" y3="2.97263433" z3="6.94056726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.76921512" y3="3.53583576" z3="8.15531796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.52629678" y3="3.49316636" z3="8.54934551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53968912" y3="1.53664549" z3="8.52741094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.40922918" y3="1.54877802" z3="9.62821563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.47397736" y3="0.97295389" z3="8.33941874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36785581" y3="0.7763549" z3="7.88109244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.42283885" y3="0.85922921" z3="6.78133246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44478707" y3="-0.2973911" z3="8.11813496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02026046" y3="1.28797183" z3="8.3623675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.60364857" y3="2.41250101" z3="8.0906347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.63104754" y3="0.75542861" z3="9.2652243">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3181,-1.0566,3.3118;-2.3681,-1.1832,3.6293;-.6994,-1.7012,3.9618;-1.2079,-1.4211,2.273;-.8863,.4042,3.427;-1.463,1.0087,2.6996;.1771,.4997,3.1281;-1.0682,1.0256,4.8177;-.6323,2.0431,4.7894;-.4725,.4584,5.5587;-2.5257,1.118,5.3029;-3.1828,1.3662,4.449;-2.6133,1.9375,6.0406;-3.1002,-.1489,5.9571;-3.0238,-1.7088,7.9426;-3.8856,-2.1323,7.3946;-3.3562,-1.55,8.9933;-1.8961,-2.7592,7.9724;-2.2587,-3.6817,8.4745;-1.064,-2.375,8.5955;-1.3732,-3.1132,6.5812;-.9618,-2.195,6.1263;-2.2286,-3.3943,5.9406;-.3173,-4.2216,6.535;-.0712,-4.4301,5.4763;-.7425,-5.1614,6.9401;.9749,-3.8928,7.2835;1.4035,-2.9399,6.9225;.8004,-3.7851,8.3682;1.7367,-4.6817,7.1439;-3.955,-.8164,5.3297;-2.6768,-.4064,7.278;-1.804,.1417,7.6536;-6.7058,2.9694,8.0212;-6.9393,2.9726,6.9406;-5.7692,3.5358,8.1553;-7.5263,3.4932,8.5493;-6.5397,1.5366,8.5274;-6.4092,1.5488,9.6282;-7.474,.973,8.3394;-5.3679,.7764,7.8811;-5.4228,.8592,6.7813;-5.4448,-.2974,8.1181;-4.0203,1.288,8.3624;-3.6036,2.4125,8.0906;-3.631,.7554,9.2652;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722004208682</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">0.006346151891 0.000751985603 0.026299066276 0.008512809532</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">-0.004057041 -0.000026429 0.000071458 0.000094208 0.000186012 0.000329932 0.000358686 0.000424370 0.000973377 0.001166352 0.001491462 0.001949380 0.002862893 0.003170998 0.003681048 0.004664991 0.005194311 0.005748848 0.007101440 0.008434122 0.009880300 0.011738722 0.012585545 0.012930769 0.015216209 0.019282419 0.020716122 0.024867846 0.025950782 0.032038617 0.032868200 0.032964401 0.034018049 0.034248234 0.036622526 0.044719824 0.045063239 0.046845468 0.047466159 0.049583983 0.050271519 0.051087252 0.052158713 0.052432670 0.053555539 0.054135487 0.056921197 0.057426709 0.059790615 0.068837608 0.070149648 0.070594908 0.071453484 0.072608092 0.074737116 0.076620696 0.078288237 0.081261261 0.083001214 0.087796908 0.091693879 0.096617805 0.097770486 0.099648086 0.108128322 0.110771088 0.113324002 0.113705208 0.116728215 0.131478798 0.133805367 0.136649809 0.137872697 0.140586931 0.145745482 0.149818342 0.156738571 0.169567277 0.170490738 0.173408547 0.175212972 0.179866935 0.192669097 0.201973654 0.210248188 0.213245755 0.218743392 0.234945585 0.248798129 0.254196840 0.305397215 0.316647235 0.347611338 0.377854801 0.413620689 0.449860965 0.494799567 0.506291841 0.565664255 0.596980922 0.616657273 0.627506524 0.675064626 0.727856554 0.742225074 0.746103522 0.753403584 0.765331245 0.770301043 0.777011173 0.781952109 0.782431260 0.785209536 0.802931452 0.805408805 0.814185886 0.820447423 0.835303822 0.844597867 0.850004213 0.859920963 0.869983702 0.889431809 0.897007397 0.899384293 0.902391550 0.910577150 0.911917869 0.924651154 0.974254726 1.361868214 1.449637720</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="-1.31355359" y3="-1.0548656" z3="3.30589739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.36451001" y3="-1.18371331" z3="3.61896692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.69700813" y3="-1.7022488" z3="3.95510515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.19913618" y3="-1.41427843" z3="2.26592962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88310869" y3="0.40559987" z3="3.42954009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.45732595" y3="1.0131308" z3="2.70276554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.18124178" y3="0.5030604" z3="3.1352675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.07103319" y3="1.02038696" z3="4.82213244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.63583988" y3="2.03820115" z3="4.80043239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.47768518" y3="0.45044019" z3="5.56292621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53056119" y3="1.10959649" z3="5.30159692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.18524458" y3="1.35289075" z3="4.44451251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.62354627" y3="1.93043043" z3="6.03657508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10203931" y3="-0.15657554" z3="5.95849841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.02970365" y3="-1.70383939" z3="7.95307288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.89197474" y3="-2.13125508" z3="7.40886354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.35861011" y3="-1.54569727" z3="9.00503031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89692617" y3="-2.74813915" z3="7.97728087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25326934" y3="-3.67287979" z3="8.4792748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06467972" y3="-2.36006719" z3="8.59775124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37727032" y3="-3.09785619" z3="6.58374785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96355932" y3="-2.17958025" z3="6.1308053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.2342901" y3="-3.37403623" z3="5.94336235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32485638" y3="-4.209209" z3="6.53308275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08065679" y3="-4.41580388" z3="5.4735856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.7529482" y3="-5.14836749" z3="6.93636124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96926967" y3="-3.88690576" z3="7.28109882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40212214" y3="-2.93558421" z3="6.9210323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79597966" y3="-3.77985538" z3="8.3660693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.72737393" y3="-4.67915268" z3="7.14003139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94664957" y3="-0.83462141" z3="5.32907128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68937246" y3="-0.40102919" z3="7.28647156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81554607" y3="0.14896392" z3="7.65969509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.68994012" y3="2.96582411" z3="8.01992762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.93380437" y3="2.96916736" z3="6.9418718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.74703707" y3="3.52312458" z3="8.14374596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.49999771" y3="3.49788839" z3="8.55463643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53137781" y3="1.53280524" z3="8.52746983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.39110842" y3="1.54560738" z3="9.62696264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.47131652" y3="0.97585267" z3="8.34823334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36964696" y3="0.76407482" z3="7.8734236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.43081042" y3="0.84885709" z3="6.77411517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4535018" y3="-0.30952862" z3="8.11021011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01666451" y3="1.26830525" z3="8.35022361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.59591643" y3="2.39138168" z3="8.07797457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.63792878" y3="0.73995651" z3="9.26325894">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3136,-1.0549,3.3059;-2.3645,-1.1837,3.619;-.697,-1.7022,3.9551;-1.1991,-1.4143,2.2659;-.8831,.4056,3.4295;-1.4573,1.0131,2.7028;.1812,.5031,3.1353;-1.071,1.0204,4.8221;-.6358,2.0382,4.8004;-.4777,.4504,5.5629;-2.5306,1.1096,5.3016;-3.1852,1.3529,4.4445;-2.6235,1.9304,6.0366;-3.102,-.1566,5.9585;-3.0297,-1.7038,7.9531;-3.892,-2.1313,7.4089;-3.3586,-1.5457,9.005;-1.8969,-2.7481,7.9773;-2.2533,-3.6729,8.4793;-1.0647,-2.3601,8.5978;-1.3773,-3.0979,6.5837;-.9636,-2.1796,6.1308;-2.2343,-3.374,5.9434;-.3249,-4.2092,6.5331;-.0807,-4.4158,5.4736;-.7529,-5.1484,6.9364;.9693,-3.8869,7.2811;1.4021,-2.9356,6.921;.796,-3.7799,8.3661;1.7274,-4.6792,7.14;-3.9466,-.8346,5.3291;-2.6894,-.401,7.2865;-1.8155,.149,7.6597;-6.6899,2.9658,8.0199;-6.9338,2.9692,6.9419;-5.747,3.5231,8.1437;-7.5,3.4979,8.5546;-6.5314,1.5328,8.5275;-6.3911,1.5456,9.627;-7.4713,.9759,8.3482;-5.3696,.7641,7.8734;-5.4308,.8489,6.7741;-5.4535,-.3095,8.1102;-4.0167,1.2683,8.3502;-3.5959,2.3914,8.078;-3.6379,.74,9.2633;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722123323664</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">0.001506608678 0.000178351035 0.024257668901 0.008513061867</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">-0.001868424 -0.000612265 0.000072343 0.000177082 0.000206741 0.000324959 0.000405768 0.000498532 0.000963595 0.001158336 0.001538257 0.001965089 0.002866767 0.003180239 0.003654433 0.004676684 0.005178589 0.005795236 0.007091856 0.008421883 0.009771628 0.011367205 0.012574900 0.012915542 0.015189380 0.018770656 0.020339715 0.024868256 0.025937624 0.031578376 0.032849224 0.032877852 0.034017594 0.034234437 0.036591847 0.044720067 0.045062460 0.046834391 0.047460925 0.049583856 0.050270542 0.051086038 0.052158674 0.052431752 0.053556227 0.054115186 0.056918180 0.057412316 0.059789042 0.068813479 0.070146054 0.070594669 0.071443106 0.072606372 0.074737045 0.076594856 0.078230794 0.081252784 0.083000307 0.087743784 0.091616479 0.096616810 0.097753188 0.099621060 0.108118102 0.110765964 0.113323317 0.113704644 0.116725397 0.131477732 0.133797465 0.136626410 0.137871425 0.140584258 0.145735474 0.149801752 0.156708119 0.169564772 0.170490407 0.173406597 0.175211431 0.179860688 0.192664056 0.201954088 0.210244826 0.213244577 0.218680432 0.234897373 0.248802900 0.254182731 0.305398221 0.316647007 0.347611373 0.377597786 0.413617529 0.449860574 0.494797820 0.506289138 0.565662998 0.596980829 0.616675759 0.627505251 0.675057934 0.727757321 0.742226365 0.746102522 0.753398443 0.765332130 0.770300910 0.777016636 0.781938344 0.782429992 0.785208030 0.802934363 0.805408163 0.814190604 0.820390137 0.835304113 0.844592197 0.850003975 0.859940774 0.869983805 0.889431286 0.897013908 0.899342545 0.902401262 0.910579921 0.911917277 0.924654372 0.974343867 1.361911787 1.449670471</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="-1.31865233" y3="-1.05548431" z3="3.30886289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.36855625" y3="-1.18431329" z3="3.62544893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.69954633" y3="-1.70117094" z3="3.95742735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20738224" y3="-1.41699678" z3="2.2691852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88868436" y3="0.4056351" z3="3.42823639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.46811061" y3="1.01157644" z3="2.70417868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.17383708" y3="0.50373978" z3="3.1272121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.06847477" y3="1.02273849" z3="4.82121214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.6309033" y3="2.03955016" z3="4.79610525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.47288005" y3="0.4527415" z3="5.56035235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52543236" y3="1.11765115" z3="5.30735765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.18209993" y3="1.3703975" z3="4.45419848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.61166562" y3="1.93376569" z3="6.04855578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10015371" y3="-0.14840699" z3="5.95917075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.0374849" y3="-1.69618789" z3="7.95418791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.89634103" y3="-2.12484119" z3="7.40570348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.37044988" y3="-1.54274026" z3="9.00546842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.90040399" y3="-2.73480937" z3="7.97806252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25193284" y3="-3.65932914" z3="8.48332502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06891754" y3="-2.34120761" z3="8.59560721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38181634" y3="-3.08760162" z3="6.58488135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96542177" y3="-2.17185998" z3="6.12932153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.2392795" y3="-3.36356689" z3="5.9451222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33295032" y3="-4.20251385" z3="6.53793903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.09019726" y3="-4.41498292" z3="5.47928812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.76475532" y3="-5.13801191" z3="6.94575089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96291317" y3="-3.88259387" z3="7.28410534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39898934" y3="-2.93374165" z3="6.92142213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79141107" y3="-3.77256198" z3="8.36905075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.71791267" y3="-4.67795776" z3="7.14404021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93920752" y3="-0.82901887" z3="5.32555071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69989379" y3="-0.38870452" z3="7.29464855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82036225" y3="0.15443858" z3="7.66605221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.67565227" y3="2.95450793" z3="8.01860436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91331358" y3="2.95870286" z3="6.93896173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.73381424" y3="3.51153876" z3="8.14797525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.48886809" y3="3.48529318" z3="8.54919185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51966384" y3="1.52122602" z3="8.52535966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.37068134" y3="1.53340266" z3="9.62361214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46343166" y3="0.96850682" z3="8.35331784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36635786" y3="0.74785578" z3="7.86298733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4346155" y3="0.83548433" z3="6.7643231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45620781" y3="-0.32609615" z3="8.09813757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00626561" y3="1.24404758" z3="8.33380468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.58456077" y3="2.36908575" z3="8.06388422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.64364346" y3="0.72326987" z3="9.260697">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3187,-1.0555,3.3089;-2.3686,-1.1843,3.6254;-.6995,-1.7012,3.9574;-1.2074,-1.417,2.2692;-.8887,.4056,3.4282;-1.4681,1.0116,2.7042;.1738,.5037,3.1272;-1.0685,1.0227,4.8212;-.6309,2.0396,4.7961;-.4729,.4527,5.5604;-2.5254,1.1177,5.3074;-3.1821,1.3704,4.4542;-2.6117,1.9338,6.0486;-3.1002,-.1484,5.9592;-3.0375,-1.6962,7.9542;-3.8963,-2.1248,7.4057;-3.3704,-1.5427,9.0055;-1.9004,-2.7348,7.9781;-2.2519,-3.6593,8.4833;-1.0689,-2.3412,8.5956;-1.3818,-3.0876,6.5849;-.9654,-2.1719,6.1293;-2.2393,-3.3636,5.9451;-.333,-4.2025,6.5379;-.0902,-4.415,5.4793;-.7648,-5.138,6.9458;.9629,-3.8826,7.2841;1.399,-2.9337,6.9214;.7914,-3.7726,8.3691;1.7179,-4.678,7.144;-3.9392,-.829,5.3256;-2.6999,-.3887,7.2946;-1.8204,.1544,7.6661;-6.6757,2.9545,8.0186;-6.9133,2.9587,6.939;-5.7338,3.5115,8.148;-7.4889,3.4853,8.5492;-6.5197,1.5212,8.5254;-6.3707,1.5334,9.6236;-7.4634,.9685,8.3533;-5.3664,.7479,7.863;-5.4346,.8355,6.7643;-5.4562,-.3261,8.0981;-4.0063,1.244,8.3338;-3.5846,2.3691,8.0639;-3.6436,.7233,9.2607;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722303331994</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">0.004685362351 0.000549408019 0.026949546472 0.008512237813</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">-0.003451221 -0.000001424 0.000072975 0.000178872 0.000213420 0.000324595 0.000391893 0.000713777 0.000982716 0.001272093 0.001561009 0.001969201 0.002868014 0.003196318 0.003669266 0.004671662 0.005179682 0.005792804 0.007091681 0.008421073 0.009790661 0.011394749 0.012575354 0.012915673 0.015190392 0.018862670 0.020381466 0.024868663 0.025939114 0.031636558 0.032863747 0.032900081 0.034018026 0.034235808 0.036591859 0.044741580 0.045063340 0.046852686 0.047471763 0.049584910 0.050271197 0.051088552 0.052159580 0.052439226 0.053556136 0.054124374 0.056917776 0.057424653 0.059789900 0.068833601 0.070149099 0.070596117 0.071455392 0.072606305 0.074737473 0.076613058 0.078278509 0.081263328 0.083000669 0.087781120 0.091698549 0.096619737 0.097772196 0.099634150 0.108130033 0.110767149 0.113323558 0.113704660 0.116727819 0.131478650 0.133810963 0.136626062 0.137872489 0.140586454 0.145738498 0.149820156 0.156711856 0.169565274 0.170491430 0.173408779 0.175211441 0.179866433 0.192676249 0.201954495 0.210252253 0.213254808 0.218731182 0.234956008 0.248805913 0.254183466 0.305407803 0.316650729 0.347614408 0.377594276 0.413617568 0.449861865 0.494797899 0.506289888 0.565664061 0.596982086 0.616690188 0.627505488 0.675059638 0.727806547 0.742226801 0.746102558 0.753398534 0.765332168 0.770301304 0.777022759 0.781940190 0.782430660 0.785208122 0.802934529 0.805408531 0.814190789 0.820390549 0.835304251 0.844592613 0.850004123 0.859942946 0.869983965 0.889432555 0.897014379 0.899343674 0.902401405 0.910580500 0.911917476 0.924654485 0.974352166 1.362278197 1.449691901</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="-1.32654418" y3="-1.05725563" z3="3.31744971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.3747937" y3="-1.18342867" z3="3.64055718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.70368984" y3="-1.69826965" z3="3.96701887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22092278" y3="-1.4259974" z3="2.27972815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89587595" y3="0.40466383" z3="3.4242627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48144942" y3="1.00595304" z3="2.70124009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.16417698" y3="0.5010167" z3="3.11387931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.06383415" y3="1.03074262" z3="4.81483562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.62414977" y3="2.04652421" z3="4.7800475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.46421342" y3="0.46373931" z3="5.55305691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.51644731" y3="1.13252207" z3="5.3117797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.17684694" y3="1.39734704" z3="4.46505927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.59128356" y3="1.9440651" z3="6.05936295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09692147" y3="-0.13527261" z3="5.95647475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.03612079" y3="-1.6985691" z3="7.94004504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8921578" y3="-2.12341328" z3="7.38404356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.37720284" y3="-1.54563825" z3="8.989034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.90236512" y3="-2.74023639" z3="7.9725208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25757349" y3="-3.66186773" z3="8.48044549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07209653" y3="-2.34574359" z3="8.59112465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.3801472" y3="-3.09961106" z3="6.58256945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96489429" y3="-2.18534255" z3="6.123113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.2357646" y3="-3.38109122" z3="5.94252394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32918145" y3="-4.21278529" z3="6.54415637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08430112" y3="-4.4314789" z3="5.48724157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.75982656" y3="-5.14648643" z3="6.95731662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96469305" y3="-3.88538509" z3="7.29047607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39813957" y3="-2.93682972" z3="6.92396901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79143128" y3="-3.77082284" z3="8.37468173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.72230321" y3="-4.67900151" z3="7.15502953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9464156" y3="-0.80254446" z3="5.32147505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68871743" y3="-0.39234859" z3="7.28409493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81075043" y3="0.14910192" z3="7.66193787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.68319603" y3="2.95081733" z3="8.01881695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91034412" y3="2.9546677" z3="6.937193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.74680089" y3="3.51405543" z3="8.1575119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.50448913" y3="3.47554493" z3="8.54216097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52256466" y3="1.51813759" z3="8.52544861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3779559" y3="1.53004265" z3="9.62415182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46252095" y3="0.96087871" z3="8.34915135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36320481" y3="0.75111234" z3="7.86704919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.42819841" y3="0.83648679" z3="6.7680011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44663531" y3="-0.32298132" z3="8.1027145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00880308" y3="1.25595053" z3="8.34180516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.59097309" y3="2.38150502" z3="8.07401738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.63453875" y3="0.72798266" z3="9.25931493">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3265,-1.0573,3.3174;-2.3748,-1.1834,3.6406;-.7037,-1.6983,3.967;-1.2209,-1.426,2.2797;-.8959,.4047,3.4243;-1.4814,1.006,2.7012;.1642,.501,3.1139;-1.0638,1.0307,4.8148;-.6241,2.0465,4.78;-.4642,.4637,5.5531;-2.5164,1.1325,5.3118;-3.1768,1.3973,4.4651;-2.5913,1.9441,6.0594;-3.0969,-.1353,5.9565;-3.0361,-1.6986,7.94;-3.8922,-2.1234,7.384;-3.3772,-1.5456,8.989;-1.9024,-2.7402,7.9725;-2.2576,-3.6619,8.4804;-1.0721,-2.3457,8.5911;-1.3801,-3.0996,6.5826;-.9649,-2.1853,6.1231;-2.2358,-3.3811,5.9425;-.3292,-4.2128,6.5442;-.0843,-4.4315,5.4872;-.7598,-5.1465,6.9573;.9647,-3.8854,7.2905;1.3981,-2.9368,6.924;.7914,-3.7708,8.3747;1.7223,-4.679,7.155;-3.9464,-.8025,5.3215;-2.6887,-.3923,7.2841;-1.8108,.1491,7.6619;-6.6832,2.9508,8.0188;-6.9103,2.9547,6.9372;-5.7468,3.5141,8.1575;-7.5045,3.4755,8.5422;-6.5226,1.5181,8.5254;-6.378,1.53,9.6242;-7.4625,.9609,8.3492;-5.3632,.7511,7.867;-5.4282,.8365,6.768;-5.4466,-.323,8.1027;-4.0088,1.256,8.3418;-3.591,2.3815,8.074;-3.6345,.728,9.2593;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722239713493</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">0.003509106856 0.000411831683 0.023430355127 0.008512553261</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">-0.002395438 0.000066716 0.000140906 0.000166813 0.000277549 0.000325232 0.000380918 0.000649493 0.001003190 0.001264822 0.001651928 0.001984481 0.002872762 0.003201748 0.003678080 0.004685944 0.005193713 0.005794662 0.007095207 0.008424256 0.009792618 0.011393228 0.012576055 0.012915787 0.015189979 0.018843305 0.020371913 0.024867787 0.025938788 0.031605130 0.032861163 0.032891027 0.034017856 0.034235747 0.036591569 0.044737737 0.045063564 0.046848128 0.047469442 0.049584863 0.050271917 0.051088519 0.052159273 0.052437573 0.053556992 0.054123364 0.056917130 0.057420324 0.059789894 0.068825831 0.070148085 0.070596098 0.071449733 0.072606190 0.074737137 0.076605218 0.078261678 0.081259931 0.083000453 0.087765479 0.091665217 0.096618211 0.097763677 0.099628932 0.108124731 0.110766497 0.113323501 0.113704666 0.116726591 0.131478256 0.133806303 0.136627360 0.137871960 0.140585617 0.145736635 0.149812564 0.156709298 0.169564890 0.170491185 0.173408197 0.175211038 0.179864328 0.192672683 0.201960104 0.210250435 0.213253556 0.218715788 0.234938954 0.248803607 0.254182566 0.305417489 0.316658488 0.347615400 0.377606850 0.413617266 0.449862022 0.494802090 0.506291025 0.565663678 0.596982240 0.616714414 0.627506586 0.675060222 0.727843691 0.742226693 0.746105429 0.753398550 0.765332203 0.770301717 0.777035293 0.781958922 0.782430761 0.785208191 0.802935118 0.805408911 0.814194572 0.820393078 0.835304228 0.844592752 0.850004282 0.859947809 0.869983794 0.889435823 0.897017953 0.899346197 0.902402160 0.910580502 0.911917384 0.924654746 0.974350879 1.362703238 1.449697069</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="-1.33458014" y3="-1.0561363" z3="3.3185984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.38060053" y3="-1.18041725" z3="3.65014839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.70671834" y3="-1.69582255" z3="3.96467533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23708373" y3="-1.42717372" z3="2.28087844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.9022812" y3="0.40555053" z3="3.41886197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49322511" y3="1.00584003" z3="2.69946434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.15534893" y3="0.50045491" z3="3.09987329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.05842076" y3="1.0343878" z3="4.8093948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.61586534" y3="2.04866514" z3="4.76966681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.45542494" y3="0.46630759" z3="5.54397308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.50685538" y3="1.14159435" z3="5.31712062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.17146669" y3="1.41348467" z3="4.4762747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.57122294" y3="1.95164118" z3="6.06698726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09086222" y3="-0.12691197" z3="5.95921733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.02821923" y3="-1.70057326" z3="7.93504574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8848357" y3="-2.12109938" z3="7.37664242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.37217101" y3="-1.54442242" z3="8.98275401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.90020105" y3="-2.74834649" z3="7.97278753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.26011911" y3="-3.66764898" z3="8.48194796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06892981" y3="-2.35608669" z3="8.59180966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37856312" y3="-3.11088797" z3="6.58372469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96443875" y3="-2.19689354" z3="6.12285749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.2347168" y3="-3.39370524" z3="5.94499038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32719141" y3="-4.22319898" z3="6.54670033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08342454" y3="-4.44425441" z3="5.49010063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.75636328" y3="-5.15614629" z3="6.96299038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96690293" y3="-3.8914646" z3="7.29050598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3990007" y3="-2.94418792" z3="6.91911731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79380712" y3="-3.77154449" z3="8.37418263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.72517603" y3="-4.68498716" z3="7.15861477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95070043" y3="-0.78300815" z3="5.32464236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67040192" y3="-0.39894944" z3="7.27704774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.79860772" y3="0.1462531" z3="7.66203355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.69498426" y3="2.94902816" z3="8.01379542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90706924" y3="2.95235183" z3="6.92858915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7637242" y3="3.51907255" z3="8.16604446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.52734001" y3="3.46796756" z3="8.52716151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53232603" y3="1.51659366" z3="8.52033099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.40138626" y3="1.52795331" z3="9.62148249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46699576" y3="0.95342451" z3="8.33138376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36027061" y3="0.75760658" z3="7.87372959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4153397" y3="0.83844906" z3="6.77352196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43537292" y3="-0.31650587" z3="8.11104632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01614644" y3="1.27521499" z3="8.3598606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.60130853" y3="2.40033866" z3="8.09346888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.62844938" y3="0.73864912" z3="9.2638428">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3346,-1.0561,3.3186;-2.3806,-1.1804,3.6501;-.7067,-1.6958,3.9647;-1.2371,-1.4272,2.2809;-.9023,.4056,3.4189;-1.4932,1.0058,2.6995;.1553,.5005,3.0999;-1.0584,1.0344,4.8094;-.6159,2.0487,4.7697;-.4554,.4663,5.544;-2.5069,1.1416,5.3171;-3.1715,1.4135,4.4763;-2.5712,1.9516,6.067;-3.0909,-.1269,5.9592;-3.0282,-1.7006,7.935;-3.8848,-2.1211,7.3766;-3.3722,-1.5444,8.9828;-1.9002,-2.7483,7.9728;-2.2601,-3.6676,8.4819;-1.0689,-2.3561,8.5918;-1.3786,-3.1109,6.5837;-.9644,-2.1969,6.1229;-2.2347,-3.3937,5.945;-.3272,-4.2232,6.5467;-.0834,-4.4443,5.4901;-.7564,-5.1561,6.963;.9669,-3.8915,7.2905;1.399,-2.9442,6.9191;.7938,-3.7715,8.3742;1.7252,-4.685,7.1586;-3.9507,-.783,5.3246;-2.6704,-.3989,7.277;-1.7986,.1463,7.662;-6.695,2.949,8.0138;-6.9071,2.9524,6.9286;-5.7637,3.5191,8.166;-7.5273,3.468,8.5272;-6.5323,1.5166,8.5203;-6.4014,1.528,9.6215;-7.467,.9534,8.3314;-5.3603,.7576,7.8737;-5.4153,.8384,6.7735;-5.4354,-.3165,8.111;-4.0161,1.2752,8.3599;-3.6013,2.4003,8.0935;-3.6284,.7386,9.2638;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722180422480</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">0.001114768774 0.000200882032 0.027140244810 0.008512351100</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">-0.002027116 0.000028487 0.000085980 0.000149369 0.000273297 0.000345442 0.000392283 0.000581149 0.000999116 0.001340689 0.001666736 0.001983908 0.002873228 0.003205468 0.003688862 0.004686868 0.005193928 0.005797482 0.007093951 0.008424133 0.009792393 0.011392338 0.012576018 0.012915858 0.015190442 0.018848962 0.020373180 0.024868341 0.025938683 0.031614563 0.032860231 0.032888081 0.034017926 0.034235710 0.036593774 0.044737185 0.045063641 0.046847893 0.047470249 0.049584641 0.050271817 0.051089023 0.052159356 0.052437981 0.053555252 0.054123663 0.056916610 0.057420281 0.059789221 0.068824939 0.070147853 0.070597354 0.071451985 0.072607726 0.074740898 0.076604520 0.078258402 0.081258750 0.083000771 0.087767708 0.091661131 0.096617921 0.097764062 0.099628454 0.108123839 0.110766640 0.113323479 0.113704770 0.116726465 0.131478065 0.133806349 0.136627209 0.137872091 0.140585052 0.145740776 0.149809636 0.156711549 0.169565159 0.170490980 0.173407943 0.175210922 0.179864052 0.192672067 0.201990565 0.210259529 0.213250792 0.218725577 0.234942317 0.248889720 0.254201673 0.305419773 0.316657311 0.347614355 0.377657736 0.413619659 0.449861894 0.494801563 0.506293913 0.565663393 0.596982443 0.616749937 0.627506443 0.675060367 0.727841781 0.742226717 0.746105918 0.753398518 0.765332190 0.770301727 0.777043458 0.782122395 0.782433921 0.785208545 0.802935350 0.805408900 0.814199165 0.820431317 0.835304291 0.844592818 0.850004334 0.859947786 0.869983539 0.889436160 0.897018863 0.899358116 0.902405085 0.910584097 0.911918627 0.924653977 0.974353170 1.362699139 1.449700606</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="-1.34436741" y3="-1.05472051" z3="3.32097115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.38790741" y3="-1.17643585" z3="3.66103463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.71205569" y3="-1.69314923" z3="3.96393651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25533505" y3="-1.4287003" z3="2.28351602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90970998" y3="0.40687506" z3="3.4136286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50747012" y3="1.00621743" z3="2.69900596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14476354" y3="0.50015995" z3="3.08356763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.05056962" y3="1.0390428" z3="4.80446197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.60382898" y3="2.05146344" z3="4.75851961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.44364551" y3="0.46947018" z3="5.53470675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.49350661" y3="1.15400664" z3="5.32593532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.1634231" y3="1.43735915" z3="4.49281684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.5440827" y3="1.96060876" z3="6.08063011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08235601" y3="-0.11545862" z3="5.96347553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.0214942" y3="-1.70012872" z3="7.93090706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.87878443" y3="-2.11579353" z3="7.36970624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.367973" y3="-1.54292099" z3="8.97789361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89871274" y3="-2.75317173" z3="7.97199482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.26283085" y3="-3.66996448" z3="8.48275438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06617642" y3="-2.36298859" z3="8.59068693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37811966" y3="-3.11999744" z3="6.58374106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96476376" y3="-2.20709442" z3="6.1198206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.23499937" y3="-3.40473188" z3="5.94661513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32703828" y3="-4.23268903" z3="6.54974196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08473726" y3="-4.45832228" z3="5.4937235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.75570532" y3="-5.16381632" z3="6.97073034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96809835" y3="-3.89781295" z3="7.29033839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40018743" y3="-2.95263816" z3="6.91358993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79620953" y3="-3.77214179" z3="8.37355737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.72581662" y3="-4.69242613" z3="7.16169443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95126715" y3="-0.76068779" z3="5.32767253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65412631" y3="-0.40164459" z3="7.27329341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.78768417" y3="0.14642308" z3="7.66654042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70653513" y3="2.94338441" z3="8.0029775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91937521" y3="2.9429398" z3="6.91975618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77814082" y3="3.51508128" z3="8.15200942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5374329" y3="3.46265233" z3="8.51388819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53958782" y3="1.51340036" z3="8.51541272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.41556604" y3="1.52871804" z3="9.61664109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46903037" y3="0.94446147" z3="8.32235572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35867738" y3="0.75962668" z3="7.87950039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40513416" y3="0.83520609" z3="6.77852243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42749347" y3="-0.3140802" z3="8.11983895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02360787" y3="1.28838259" z3="8.37511701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.61202709" y3="2.41342935" z3="8.1119159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.62376493" y3="0.74306286" z3="9.26874397">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3444,-1.0547,3.321;-2.3879,-1.1764,3.661;-.7121,-1.6931,3.9639;-1.2553,-1.4287,2.2835;-.9097,.4069,3.4136;-1.5075,1.0062,2.699;.1448,.5002,3.0836;-1.0506,1.039,4.8045;-.6038,2.0515,4.7585;-.4436,.4695,5.5347;-2.4935,1.154,5.3259;-3.1634,1.4374,4.4928;-2.5441,1.9606,6.0806;-3.0824,-.1155,5.9635;-3.0215,-1.7001,7.9309;-3.8788,-2.1158,7.3697;-3.368,-1.5429,8.9779;-1.8987,-2.7532,7.972;-2.2628,-3.67,8.4828;-1.0662,-2.363,8.5907;-1.3781,-3.12,6.5837;-.9648,-2.2071,6.1198;-2.235,-3.4047,5.9466;-.327,-4.2327,6.5497;-.0847,-4.4583,5.4937;-.7557,-5.1638,6.9707;.9681,-3.8978,7.2903;1.4002,-2.9526,6.9136;.7962,-3.7721,8.3736;1.7258,-4.6924,7.1617;-3.9513,-.7607,5.3277;-2.6541,-.4016,7.2733;-1.7877,.1464,7.6665;-6.7065,2.9434,8.003;-6.9194,2.9429,6.9198;-5.7781,3.5151,8.152;-7.5374,3.4627,8.5139;-6.5396,1.5134,8.5154;-6.4156,1.5287,9.6166;-7.469,.9445,8.3224;-5.3587,.7596,7.8795;-5.4051,.8352,6.7785;-5.4275,-.3141,8.1198;-4.0236,1.2884,8.3751;-3.612,2.4134,8.1119;-3.6238,.7431,9.2687;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164526241</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">0.001386764566 0.000321598426 0.032911807291 0.008513513158</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">-0.001262246 -0.000650514 0.000074092 0.000148658 0.000240499 0.000332937 0.000395653 0.000574772 0.000997896 0.001451028 0.001925730 0.002015509 0.002873303 0.003216538 0.003851699 0.004693962 0.005199353 0.005796504 0.007094818 0.008426724 0.009792373 0.011394339 0.012576166 0.012916236 0.015190851 0.018858589 0.020384644 0.024866361 0.025938634 0.031631436 0.032859993 0.032887011 0.034017857 0.034237483 0.036594711 0.044736792 0.045063552 0.046850458 0.047472272 0.049584782 0.050271682 0.051088897 0.052159602 0.052436626 0.053553483 0.054123475 0.056915312 0.057420308 0.059789611 0.068824827 0.070147456 0.070601005 0.071453701 0.072607596 0.074739179 0.076604576 0.078258215 0.081262561 0.083001825 0.087772087 0.091668315 0.096618062 0.097765761 0.099629494 0.108123854 0.110766677 0.113323517 0.113704714 0.116726704 0.131477795 0.133807833 0.136631089 0.137872042 0.140584388 0.145739537 0.149809682 0.156722135 0.169565611 0.170491832 0.173418744 0.175219748 0.179867468 0.192672163 0.202105853 0.210301786 0.213267155 0.218733963 0.234940442 0.248971789 0.254209185 0.305438436 0.316667845 0.347614634 0.377865455 0.413633402 0.449861503 0.494942131 0.506330871 0.565663099 0.596982767 0.616864417 0.627508470 0.675065628 0.727862731 0.742227812 0.746114652 0.753398571 0.765332519 0.770302253 0.777046098 0.782432512 0.782435147 0.785209880 0.802935845 0.805409649 0.814201697 0.820437954 0.835304521 0.844593278 0.850004409 0.859946907 0.869983908 0.889437975 0.897023871 0.899365363 0.902404463 0.910585127 0.911919337 0.924653790 0.974350216 1.362765604 1.449704700</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="-1.3521806" y3="-1.05439744" z3="3.32390816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.39384312" y3="-1.17438884" z3="3.66983838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.71663355" y3="-1.69157759" z3="3.96486762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26894386" y3="-1.43085993" z3="2.28700871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91635052" y3="0.40715733" z3="3.41056571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51846858" y3="1.00541176" z3="2.6988535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1357004" y3="0.49901924" z3="3.0732448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.0468242" y3="1.04239407" z3="4.8007052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.59800609" y3="2.05360007" z3="4.74962801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.43674732" y3="0.47251198" z3="5.52801067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.48534226" y3="1.1620871" z3="5.33191881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.15870808" y3="1.45204385" z3="4.50447807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.52652174" y3="1.96625974" z3="6.08920965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07690033" y3="-0.10751735" z3="5.96760651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.01426088" y3="-1.70011015" z3="7.9286148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.87282346" y3="-2.11165046" z3="7.36639579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.36148134" y3="-1.54136953" z3="8.97527837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89634844" y3="-2.75822392" z3="7.97148678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.26397979" y3="-3.67284762" z3="8.483474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06224754" y3="-2.3704408" z3="8.58949503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37772287" y3="-3.1282781" z3="6.5835012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96552689" y3="-2.21608619" z3="6.11725208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.23555492" y3="-3.41465475" z3="5.94838234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32655948" y3="-4.24078704" z3="6.55045407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08604774" y3="-4.46911225" z3="5.49465711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.75419033" y3="-5.17087224" z3="6.97469858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96976462" y3="-3.90339429" z3="7.28780801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40082897" y3="-2.95918021" z3="6.90755711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79960729" y3="-3.77448363" z3="8.37086872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.72753233" y3="-4.69813224" z3="7.16030575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95425093" y3="-0.74400585" z3="5.33284452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63954249" y3="-0.40446866" z3="7.27024681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.77603629" y3="0.14476493" z3="7.66760752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71451768" y3="2.94137152" z3="7.99635186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89598627" y3="2.93855819" z3="6.9035533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79445638" y3="3.52698233" z3="8.17355512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57034471" y3="3.44939223" z3="8.48703468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54664712" y3="1.51217211" z3="8.50962653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43752318" y3="1.52744998" z3="9.6132604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.47117227" y3="0.93858249" z3="8.30384452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35566783" y3="0.76315796" z3="7.8868427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39442812" y3="0.83121895" z3="6.78502752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41889928" y3="-0.30966054" z3="8.13256544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0282766" y3="1.30247232" z3="8.38821626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.62076504" y3="2.42725076" z3="8.12412786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.6166743" y3="0.75309695" z3="9.27310966">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3522,-1.0544,3.3239;-2.3938,-1.1744,3.6698;-.7166,-1.6916,3.9649;-1.2689,-1.4309,2.287;-.9164,.4072,3.4106;-1.5185,1.0054,2.6989;.1357,.499,3.0732;-1.0468,1.0424,4.8007;-.598,2.0536,4.7496;-.4367,.4725,5.528;-2.4853,1.1621,5.3319;-3.1587,1.452,4.5045;-2.5265,1.9663,6.0892;-3.0769,-.1075,5.9676;-3.0143,-1.7001,7.9286;-3.8728,-2.1117,7.3664;-3.3615,-1.5414,8.9753;-1.8963,-2.7582,7.9715;-2.264,-3.6728,8.4835;-1.0622,-2.3704,8.5895;-1.3777,-3.1283,6.5835;-.9655,-2.2161,6.1173;-2.2356,-3.4147,5.9484;-.3266,-4.2408,6.5505;-.086,-4.4691,5.4947;-.7542,-5.1709,6.9747;.9698,-3.9034,7.2878;1.4008,-2.9592,6.9076;.7996,-3.7745,8.3709;1.7275,-4.6981,7.1603;-3.9543,-.744,5.3328;-2.6395,-.4045,7.2702;-1.776,.1448,7.6676;-6.7145,2.9414,7.9964;-6.896,2.9386,6.9036;-5.7945,3.527,8.1736;-7.5703,3.4494,8.487;-6.5466,1.5122,8.5096;-6.4375,1.5274,9.6133;-7.4712,.9386,8.3038;-5.3557,.7632,7.8868;-5.3944,.8312,6.785;-5.4189,-.3097,8.1326;-4.0283,1.3025,8.3882;-3.6208,2.4273,8.1241;-3.6167,.7531,9.2731;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722135016783</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">0.003893747914 0.000645973092 0.023519114754 0.008511589211</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">-0.001664759 -0.000940275 0.000073576 0.000149730 0.000242053 0.000330007 0.000397044 0.000570842 0.000997864 0.001490291 0.001976107 0.002458058 0.002873246 0.003222877 0.004588501 0.005081520 0.005199142 0.005796363 0.007095104 0.008427303 0.009802786 0.011390141 0.012578011 0.012916242 0.015190955 0.018854656 0.020378827 0.024865179 0.025938844 0.031624428 0.032861377 0.032889348 0.034020377 0.034257424 0.036594566 0.044736826 0.045063581 0.046850781 0.047490268 0.049585350 0.050272730 0.051089063 0.052159434 0.052435375 0.053552371 0.054125674 0.056915129 0.057421046 0.059792130 0.068826890 0.070147114 0.070608646 0.071452739 0.072607576 0.074738984 0.076604682 0.078256561 0.081265707 0.083001103 0.087770852 0.091664610 0.096617885 0.097765177 0.099629459 0.108123881 0.110766616 0.113323470 0.113704643 0.116726402 0.131477583 0.133808906 0.136653282 0.137872170 0.140585315 0.145742474 0.149812927 0.156798754 0.169567210 0.170493169 0.173454244 0.175252550 0.179866830 0.192672754 0.202480305 0.210372318 0.213281328 0.218735918 0.234977052 0.249409441 0.254245451 0.305467575 0.316674001 0.347614020 0.378760371 0.413660295 0.449861161 0.495386401 0.506518459 0.565663550 0.596982959 0.617141859 0.627508349 0.675069227 0.728096645 0.742229246 0.746117598 0.753398929 0.765332533 0.770302585 0.777047287 0.782433301 0.783469010 0.785213092 0.802936355 0.805409918 0.814211422 0.820460139 0.835304545 0.844595980 0.850004324 0.859947550 0.869983647 0.889438714 0.897030469 0.899384196 0.902404116 0.910605585 0.911924706 0.924655022 0.974352215 1.362776004 1.449703133</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="-1.36205139" y3="-1.05096283" z3="3.3223991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40107962" y3="-1.17070907" z3="3.67716919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.72058208" y3="-1.68827221" z3="3.95773655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28784062" y3="-1.42708718" z3="2.28439356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92536007" y3="0.41045496" z3="3.40600027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53560387" y3="1.00933281" z3="2.70134466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12335968" y3="0.50270528" z3="3.05693797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.04014969" y3="1.04465429" z3="4.79877135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.58671996" y3="2.0536852" z3="4.74484308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.42550831" y3="0.4711383" z3="5.51972131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.47360926" y3="1.17287472" z3="5.34390232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.15200902" y3="1.47424226" z3="4.52369412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.50300262" y3="1.97138278" z3="6.10911283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06862139" y3="-0.09585412" z3="5.97570253">
                           <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="-3.36194887" y3="-1.53797244" z3="8.98150098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89643024" y3="-2.75002125" z3="7.97398998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.26452369" y3="-3.66354861" z3="8.48791379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06007831" y3="-2.36355044" z3="8.58991196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38105487" y3="-3.12515031" z3="6.58589846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96634328" y3="-2.21600747" z3="6.115742">
                           <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="-0.33348519" y3="-4.24158612" z3="6.55418472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.09700957" y3="-4.47522554" z3="5.49851551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.76319846" y3="-5.16857032" z3="6.98339195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96653136" y3="-3.9063449" z3="7.2860343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40088608" y3="-2.96602908" z3="6.8996857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80037415" y3="-3.77143007" z3="8.36909537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.72025947" y3="-4.70519842" z3="7.16011504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93976202" y3="-0.73446653" z3="5.33864518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64398757" y3="-0.38890426" z3="7.28554817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.77275479" y3="0.15019378" z3="7.67912449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71229618" y3="2.93063919" z3="7.98305484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90122894" y3="2.92748424" z3="6.89566304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79270469" y3="3.51011568" z3="8.15125799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.55841735" y3="3.44278612" z3="8.47493486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54480921" y3="1.50273151" z3="8.501027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44045331" y3="1.52109106" z3="9.60493426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46836373" y3="0.92822424" z3="8.29283576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35164137" y3="0.75146209" z3="7.88471399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38920111" y3="0.8161469" z3="6.78256062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41875377" y3="-0.32023764" z3="8.13416336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01935714" y3="1.28616116" z3="8.38270561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.61678839" y3="2.41696554" z3="8.12200267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.62166674" y3="0.74832432" z3="9.27918986">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3621,-1.051,3.3224;-2.4011,-1.1707,3.6772;-.7206,-1.6883,3.9577;-1.2878,-1.4271,2.2844;-.9254,.4105,3.406;-1.5356,1.0093,2.7013;.1234,.5027,3.0569;-1.0401,1.0447,4.7988;-.5867,2.0537,4.7448;-.4255,.4711,5.5197;-2.4736,1.1729,5.3439;-3.152,1.4742,4.5237;-2.503,1.9714,6.1091;-3.0686,-.0959,5.9757;-3.0144,-1.6916,7.9346;-3.872,-2.102,7.37;-3.3619,-1.538,8.9815;-1.8964,-2.75,7.974;-2.2645,-3.6635,8.4879;-1.0601,-2.3636,8.5899;-1.3811,-3.1252,6.5859;-.9663,-2.216,6.1157;-2.2406,-3.4116,5.9532;-.3335,-4.2416,6.5542;-.097,-4.4752,5.4985;-.7632,-5.1686,6.9834;.9665,-3.9063,7.286;1.4009,-2.966,6.8997;.8004,-3.7714,8.3691;1.7203,-4.7052,7.1601;-3.9398,-.7345,5.3386;-2.644,-.3889,7.2855;-1.7728,.1502,7.6791;-6.7123,2.9306,7.9831;-6.9012,2.9275,6.8957;-5.7927,3.5101,8.1513;-7.5584,3.4428,8.4749;-6.5448,1.5027,8.501;-6.4405,1.5211,9.6049;-7.4684,.9282,8.2928;-5.3516,.7515,7.8847;-5.3892,.8161,6.7826;-5.4188,-.3202,8.1342;-4.0194,1.2862,8.3827;-3.6168,2.417,8.122;-3.6217,.7483,9.2792;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722193318408</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">0.005307694106 0.000712882970 0.025551834714 0.008513568838</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">-0.001759974 -0.000735905 0.000073447 0.000151652 0.000293581 0.000343047 0.000446752 0.000589809 0.000998300 0.001501854 0.001977751 0.002497982 0.002873581 0.003222773 0.004641560 0.005195350 0.005457161 0.005804254 0.007097012 0.008440287 0.009979578 0.011541084 0.012585085 0.012918205 0.015208988 0.019128206 0.020579872 0.024864635 0.025940777 0.031888896 0.032868398 0.032978633 0.034023959 0.034346063 0.036623700 0.044745600 0.045065142 0.046860767 0.047522121 0.049592599 0.050281915 0.051090618 0.052159460 0.052435258 0.053551135 0.054174703 0.056923773 0.057452418 0.059799069 0.068877620 0.070147700 0.070608986 0.071461392 0.072610283 0.074738057 0.076656525 0.078311236 0.081299035 0.083004836 0.087866932 0.091775073 0.096620244 0.097794190 0.099680131 0.108153544 0.110780221 0.113323757 0.113706732 0.116731587 0.131477666 0.133824675 0.136681791 0.137877034 0.140585814 0.145800942 0.149826869 0.157043622 0.169567610 0.170497449 0.173471194 0.175315551 0.179866989 0.192691755 0.202597516 0.210371863 0.213296207 0.219026167 0.235125183 0.249589430 0.254248274 0.305464051 0.316678767 0.347614261 0.379326156 0.413693263 0.449864529 0.495970964 0.506735819 0.565691180 0.596984224 0.617167010 0.627527330 0.675159976 0.728759432 0.742229299 0.746170838 0.753400519 0.765342402 0.770302613 0.777057437 0.782436728 0.783705459 0.785215555 0.802936443 0.805410065 0.814219756 0.820468421 0.835309825 0.844614140 0.850005111 0.859968456 0.869983856 0.889450079 0.897039331 0.899391916 0.902409778 0.910605687 0.911925113 0.924657240 0.974355496 1.364748889 1.449710699</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="-1.37193552" y3="-1.04689795" z3="3.32290523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40816177" y3="-1.16574766" z3="3.68532965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.72610409" y3="-1.68439481" z3="3.95345583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30549915" y3="-1.42303858" z3="2.28455869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93398731" y3="0.4144258" z3="3.40280908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55129671" y3="1.01396671" z3="2.70510882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11079792" y3="0.50643025" z3="3.04295447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.03352766" y3="1.04814705" z3="4.79666093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.57609494" y3="2.05527472" z3="4.73914105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.41550457" y3="0.47107145" z3="5.51174259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.46058092" y3="1.18203849" z3="5.35486566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.14333716" y3="1.49404741" z3="4.54282701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.47745079" y3="1.97703196" z3="6.12249015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05998889" y3="-0.08827738" z3="5.98201482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.00742929" y3="-1.69188219" z3="7.93494791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.86678813" y3="-2.09751169" z3="7.36951034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.35638202" y3="-1.53534826" z3="8.98157433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89345392" y3="-2.75327116" z3="7.97627824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.26210978" y3="-3.6647428" z3="8.492782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.05569863" y3="-2.36571217" z3="8.58934889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38233237" y3="-3.13037702" z3="6.58740899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96805795" y3="-2.22251448" z3="6.11444453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.24416258" y3="-3.41634415" z3="5.95746596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33693181" y3="-4.24828746" z3="6.55627611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.10424544" y3="-4.48652236" z3="5.50090638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.76701548" y3="-5.17247891" z3="6.99092551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96575904" y3="-3.91204601" z3="7.28291346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40077663" y3="-2.97439557" z3="6.89102399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80286831" y3="-3.7716067" z3="8.36572756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.71750217" y3="-4.7130013" z3="7.1586438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94308572" y3="-0.71463445" z3="5.34215095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62448582" y3="-0.3972042" z3="7.28133756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.76366294" y3="0.15184987" z3="7.68759127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7173024" y3="2.92294011" z3="7.96721068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89640065" y3="2.91197537" z3="6.8770441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80038203" y3="3.50829849" z3="8.14065726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5710417" y3="3.43495219" z3="8.44958795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54968072" y3="1.49862902" z3="8.49440086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44931248" y3="1.5229772" z3="9.59737459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46914201" y3="0.92037338" z3="8.2857195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35101255" y3="0.74914583" z3="7.88939597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3806077" y3="0.80289886" z3="6.78634816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4107104" y3="-0.3213576" z3="8.14667207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03140162" y3="1.30227585" z3="8.39784367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.62983518" y3="2.4279645" z3="8.13544261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61553207" y3="0.75133656" z3="9.2820691">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" 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 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:-1.3719,-1.0469,3.3229;-2.4082,-1.1657,3.6853;-.7261,-1.6844,3.9535;-1.3055,-1.423,2.2846;-.934,.4144,3.4028;-1.5513,1.014,2.7051;.1108,.5064,3.043;-1.0335,1.0481,4.7967;-.5761,2.0553,4.7391;-.4155,.4711,5.5117;-2.4606,1.182,5.3549;-3.1433,1.494,4.5428;-2.4775,1.977,6.1225;-3.06,-.0883,5.982;-3.0074,-1.6919,7.9349;-3.8668,-2.0975,7.3695;-3.3564,-1.5353,8.9816;-1.8935,-2.7533,7.9763;-2.2621,-3.6647,8.4928;-1.0557,-2.3657,8.5893;-1.3823,-3.1304,6.5874;-.9681,-2.2225,6.1144;-2.2442,-3.4163,5.9575;-.3369,-4.2483,6.5563;-.1042,-4.4865,5.5009;-.767,-5.1725,6.9909;.9658,-3.912,7.2829;1.4008,-2.9744,6.891;.8029,-3.7716,8.3657;1.7175,-4.713,7.1586;-3.9431,-.7146,5.3422;-2.6245,-.3972,7.2813;-1.7637,.1518,7.6876;-6.7173,2.9229,7.9672;-6.8964,2.912,6.877;-5.8004,3.5083,8.1407;-7.571,3.435,8.4496;-6.5497,1.4986,8.4944;-6.4493,1.523,9.5974;-7.4691,.9204,8.2857;-5.351,.7491,7.8894;-5.3806,.8029,6.7863;-5.4107,-.3214,8.1467;-4.0314,1.3023,8.3978;-3.6298,2.428,8.1354;-3.6155,.7513,9.2821;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722215829324</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">0.006094284814 0.000649337891 0.030836430334 0.008513540109</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">-0.002161932 -0.000897590 0.000073320 0.000153757 0.000303468 0.000341682 0.000448617 0.000604937 0.001005268 0.001505569 0.001983079 0.002525024 0.002874768 0.003225138 0.004641393 0.005197986 0.005482111 0.005804322 0.007099366 0.008440692 0.010054457 0.011634531 0.012602069 0.012920904 0.015223139 0.019299818 0.020868207 0.024864069 0.025940697 0.032192076 0.032869193 0.033170139 0.034023520 0.034416374 0.036685825 0.044754957 0.045064722 0.046894048 0.047543524 0.049591574 0.050286053 0.051091265 0.052159424 0.052440708 0.053555085 0.054192549 0.056922886 0.057485542 0.059798949 0.068921936 0.070147764 0.070625398 0.071481515 0.072610223 0.074736386 0.076714395 0.078400389 0.081306913 0.083017833 0.088025495 0.092016526 0.096633326 0.097851672 0.099751326 0.108202187 0.110788751 0.113324225 0.113711133 0.116740518 0.131477483 0.133860583 0.136685003 0.137880955 0.140586508 0.145835373 0.149863445 0.157132242 0.169568899 0.170496575 0.173470220 0.175332419 0.179882174 0.192729229 0.202593621 0.210410810 0.213306816 0.219351419 0.235305905 0.249577450 0.254248185 0.305542069 0.316717055 0.347628023 0.379315254 0.413694683 0.449867976 0.496022395 0.506764988 0.565712522 0.596988376 0.617181507 0.627528731 0.675175033 0.728946527 0.742232056 0.746169614 0.753401893 0.765345142 0.770304092 0.777065945 0.782437112 0.783739363 0.785217868 0.802944315 0.805412007 0.814242706 0.820481951 0.835309922 0.844628671 0.850005852 0.859995673 0.869984680 0.889459910 0.897053574 0.899392639 0.902414959 0.910606789 0.911934905 0.924670225 0.974356551 1.367287982 1.449733086</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="-1.38080888" y3="-1.04172759" z3="3.31724491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41447143" y3="-1.16039042" z3="3.68673894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73073923" y3="-1.68139997" z3="3.94134574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32204906" y3="-1.41490775" z3="2.27741094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94179059" y3="0.41901105" z3="3.39841694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56491393" y3="1.02152266" z3="2.70863298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09961373" y3="0.51175358" z3="3.02955239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.02812708" y3="1.04768585" z3="4.79525655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.56634844" y3="2.05264425" z3="4.73823968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.40710453" y3="0.46487413" z3="5.503219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.4501115" y3="1.18827426" z3="5.36559968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.1367982" y3="1.50901519" z3="4.560571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.45505397" y3="1.97866592" z3="6.13886612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05144021" y3="-0.08058646" z3="5.99105221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.00518654" y3="-1.68497141" z3="7.94356572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.86468049" y3="-2.08983851" z3="7.37815348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.35221489" y3="-1.53102917" z3="8.99064019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89215311" y3="-2.74795489" z3="7.98067991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.26088437" y3="-3.65899845" z3="8.4984266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.05143692" y3="-2.36285679" z3="8.59147319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38610363" y3="-3.12731073" z3="6.59047412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97006732" y3="-2.22090196" z3="6.11620834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.25063464" y3="-3.41095112" z3="5.96338648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34445352" y3="-4.24883787" z3="6.55669204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.11656083" y3="-4.48959372" z3="5.50089654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.77611317" y3="-5.1708427" z3="6.9942501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9619482" y3="-3.91577894" z3="7.27791993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40004382" y3="-2.98182022" z3="6.88070159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80267731" y3="-3.76984728" z3="8.3605168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7096851" y3="-4.72071415" z3="7.15504493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92531389" y3="-0.71196471" z3="5.34981429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62638306" y3="-0.3841124" z3="7.29668261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.75898817" y3="0.15509729" z3="7.69769368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71739051" y3="2.91314104" z3="7.9497381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88262673" y3="2.89298559" z3="6.85564903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80366548" y3="3.50377145" z3="8.13132869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58160102" y3="3.42452615" z3="8.41875152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54927508" y3="1.49286209" z3="8.48775277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45797311" y3="1.52566768" z3="9.59278709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46732798" y3="0.91088777" z3="8.27580401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34598245" y3="0.74015305" z3="7.89432258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.37199086" y3="0.78643565" z3="6.790669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40870492" y3="-0.3281843" z3="8.1591774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02348487" y3="1.2904464" z3="8.39804775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.62945929" y3="2.42345002" z3="8.13726465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61752309" y3="0.75310667" z3="9.291228">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" 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 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 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:-1.3808,-1.0417,3.3172;-2.4145,-1.1604,3.6867;-.7307,-1.6814,3.9413;-1.322,-1.4149,2.2774;-.9418,.419,3.3984;-1.5649,1.0215,2.7086;.0996,.5118,3.0296;-1.0281,1.0477,4.7953;-.5663,2.0526,4.7382;-.4071,.4649,5.5032;-2.4501,1.1883,5.3656;-3.1368,1.509,4.5606;-2.4551,1.9787,6.1389;-3.0514,-.0806,5.9911;-3.0052,-1.685,7.9436;-3.8647,-2.0898,7.3782;-3.3522,-1.531,8.9906;-1.8922,-2.748,7.9807;-2.2609,-3.659,8.4984;-1.0514,-2.3629,8.5915;-1.3861,-3.1273,6.5905;-.9701,-2.2209,6.1162;-2.2506,-3.411,5.9634;-.3445,-4.2488,6.5567;-.1166,-4.4896,5.5009;-.7761,-5.1708,6.9943;.9619,-3.9158,7.2779;1.4,-2.9818,6.8807;.8027,-3.7698,8.3605;1.7097,-4.7207,7.155;-3.9253,-.712,5.3498;-2.6264,-.3841,7.2967;-1.759,.1551,7.6977;-6.7174,2.9131,7.9497;-6.8826,2.893,6.8556;-5.8037,3.5038,8.1313;-7.5816,3.4245,8.4188;-6.5493,1.4929,8.4878;-6.458,1.5257,9.5928;-7.4673,.9109,8.2758;-5.346,.7402,7.8943;-5.372,.7864,6.7907;-5.4087,-.3282,8.1592;-4.0235,1.2904,8.398;-3.6295,2.4235,8.1373;-3.6175,.7531,9.2912;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722249991847</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">0.006299082986 0.000732057383 0.033349269861 0.008511734669</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">-0.002158409 -0.001021447 0.000073283 0.000154885 0.000314471 0.000380788 0.000450966 0.000631609 0.001008853 0.001521271 0.001982823 0.002553296 0.002874669 0.003225152 0.004647766 0.005197657 0.005792002 0.005963519 0.007099943 0.008441770 0.010070945 0.011690092 0.012603010 0.012939520 0.015227700 0.019360774 0.021038058 0.024864178 0.025941799 0.032376447 0.032869485 0.033374331 0.034023952 0.034454015 0.036740487 0.044763867 0.045065102 0.046925281 0.047569519 0.049591046 0.050289019 0.051091174 0.052159410 0.052442894 0.053576192 0.054205847 0.056923470 0.057515523 0.059800846 0.068947821 0.070149332 0.070667487 0.071514655 0.072614803 0.074736249 0.076772986 0.078472468 0.081328835 0.083020389 0.088156326 0.092223296 0.096650026 0.097932226 0.099807119 0.108260408 0.110793546 0.113324230 0.113715791 0.116746489 0.131478190 0.133910039 0.136685526 0.137885591 0.140599920 0.145863270 0.149868406 0.157151222 0.169577243 0.170496739 0.173486434 0.175331352 0.179884322 0.192755280 0.202788239 0.210477770 0.213325342 0.219624882 0.235398171 0.249691761 0.254273105 0.305703988 0.316793694 0.347640820 0.379497697 0.413696389 0.449877801 0.496055027 0.506795523 0.565735760 0.596990915 0.617402111 0.627536247 0.675214284 0.728970180 0.742233055 0.746172005 0.753403245 0.765349192 0.770304453 0.777066329 0.782436773 0.784124778 0.785228133 0.802949289 0.805413948 0.814276933 0.820516100 0.835315600 0.844628389 0.850006767 0.860028573 0.869988907 0.889483253 0.897055026 0.899392779 0.902419395 0.910636317 0.911957485 0.924682514 0.974359905 1.370038764 1.449834407</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="-1.38918545" y3="-1.03626445" z3="3.31188694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.4202234" y3="-1.15491954" z3="3.68936527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73481382" y3="-1.67954273" z3="3.9281029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33906349" y3="-1.40482505" z3="2.26967612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94732257" y3="0.42366072" z3="3.39608309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57581756" y3="1.03011603" z3="2.71452521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09104174" y3="0.51683772" z3="3.01834684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.02067038" y3="1.04635632" z3="4.79668983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.55411133" y3="2.04939503" z3="4.74101238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39789679" y3="0.45711394" z3="5.49782518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43759829" y3="1.19134942" z3="5.37762004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12819523" y3="1.52023395" z3="4.57903187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.43426803" y3="1.97820247" z3="6.15328304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04191316" y3="-0.07776714" z3="6.00062869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.00147027" y3="-1.68075417" z3="7.95422665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.86373581" y3="-2.08295756" z3="7.39084645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.34559386" y3="-1.5265637" z3="9.00254911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.88962894" y3="-2.74405176" z3="7.98626253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25675799" y3="-3.65516918" z3="8.50447708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.04657083" y3="-2.35897455" z3="8.59370819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38984255" y3="-3.12179255" z3="6.59334681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97244194" y3="-2.21635887" z3="6.11821744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.25763568" y3="-3.40136274" z3="5.96882982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35245962" y3="-4.24689136" z3="6.55544993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.12943617" y3="-4.48859316" z3="5.49888173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.7860596" y3="-5.16704141" z3="6.99495377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.95786576" y3="-3.91883056" z3="7.27186855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39920671" y3="-2.98771257" z3="6.87181106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.8029635" y3="-3.77053051" z3="8.35471858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.70126584" y3="-4.72752481" z3="7.14773114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92069053" y3="-0.70493169" z3="5.35593073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61825485" y3="-0.38399938" z3="7.30496044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.75701515" y3="0.16218879" z3="7.71415293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71626468" y3="2.90217371" z3="7.92872336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.8880579" y3="2.87363079" z3="6.83861456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80113809" y3="3.48978961" z3="8.09797943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57198514" y3="3.42093793" z3="8.39718454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55062183" y3="1.48692412" z3="8.48056231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45906807" y3="1.52950326" z3="9.58410114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46750229" y3="0.90319574" z3="8.27378186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34603606" y3="0.73038921" z3="7.8965268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36949032" y3="0.76564815" z3="6.79253422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4064429" y3="-0.33591283" z3="8.17139733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02868428" y3="1.29246479" z3="8.40379971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.63554371" y3="2.42162794" z3="8.13957317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61680381" y3="0.75198885" z3="9.29610947">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3892,-1.0363,3.3119;-2.4202,-1.1549,3.6894;-.7348,-1.6795,3.9281;-1.3391,-1.4048,2.2697;-.9473,.4237,3.3961;-1.5758,1.0301,2.7145;.091,.5168,3.0183;-1.0207,1.0464,4.7967;-.5541,2.0494,4.741;-.3979,.4571,5.4978;-2.4376,1.1913,5.3776;-3.1282,1.5202,4.579;-2.4343,1.9782,6.1533;-3.0419,-.0778,6.0006;-3.0015,-1.6808,7.9542;-3.8637,-2.083,7.3908;-3.3456,-1.5266,9.0025;-1.8896,-2.7441,7.9863;-2.2568,-3.6552,8.5045;-1.0466,-2.359,8.5937;-1.3898,-3.1218,6.5933;-.9724,-2.2164,6.1182;-2.2576,-3.4014,5.9688;-.3525,-4.2469,6.5554;-.1294,-4.4886,5.4989;-.7861,-5.167,6.995;.9579,-3.9188,7.2719;1.3992,-2.9877,6.8718;.803,-3.7705,8.3547;1.7013,-4.7275,7.1477;-3.9207,-.7049,5.3559;-2.6183,-.384,7.305;-1.757,.1622,7.7142;-6.7163,2.9022,7.9287;-6.8881,2.8736,6.8386;-5.8011,3.4898,8.098;-7.572,3.4209,8.3972;-6.5506,1.4869,8.4806;-6.4591,1.5295,9.5841;-7.4675,.9032,8.2738;-5.346,.7304,7.8965;-5.3695,.7656,6.7925;-5.4064,-.3359,8.1714;-4.0287,1.2925,8.4038;-3.6355,2.4216,8.1396;-3.6168,.752,9.2961;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722286078358</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">0.005989821156 0.000662546702 0.033348816069 0.008511581472</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">-0.002181005 -0.000802652 0.000073311 0.000159838 0.000321265 0.000412476 0.000459109 0.000675401 0.001012019 0.001529241 0.001983052 0.002552876 0.002876413 0.003233008 0.004648410 0.005197376 0.005799860 0.006365568 0.007101171 0.008452131 0.010086069 0.011685404 0.012614356 0.013007260 0.015228327 0.019377353 0.021116244 0.024864977 0.025949928 0.032463185 0.032869792 0.033522240 0.034026790 0.034472409 0.036778830 0.044774255 0.045066402 0.046957060 0.047600288 0.049593243 0.050294906 0.051091122 0.052159606 0.052449475 0.053599103 0.054209209 0.056922321 0.057536370 0.059798731 0.068963029 0.070150375 0.070707813 0.071531743 0.072615034 0.074735044 0.076810319 0.078541760 0.081345658 0.083023767 0.088259968 0.092400048 0.096666945 0.098019462 0.099852058 0.108308329 0.110795787 0.113324224 0.113718669 0.116752226 0.131480577 0.133955384 0.136685636 0.137887501 0.140602303 0.145893706 0.149874660 0.157153152 0.169586720 0.170496393 0.173523559 0.175336655 0.179888197 0.192776396 0.202906132 0.210533029 0.213369732 0.219833314 0.235498976 0.249776860 0.254285561 0.305864822 0.316917312 0.347645521 0.379693794 0.413700641 0.449887413 0.496142741 0.506831168 0.565750138 0.596993207 0.617568038 0.627541094 0.675240461 0.728979468 0.742236527 0.746174018 0.753404876 0.765352524 0.770304494 0.777066125 0.782441516 0.784427851 0.785245571 0.802968165 0.805417116 0.814311334 0.820552069 0.835315477 0.844630107 0.850007560 0.860074928 0.870001087 0.889485907 0.897064738 0.899393914 0.902425337 0.910650803 0.911982890 0.924701415 0.974371354 1.372885179 1.449955103</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="-1.3952929" y3="-1.03086148" z3="3.3051273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42462315" y3="-1.14860249" z3="3.68639825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74023187" y3="-1.67891514" z3="3.9152418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35024955" y3="-1.3941401" z3="2.26118381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94989776" y3="0.42755165" z3="3.39498988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57970798" y3="1.03915844" z3="2.71968468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.08668088" y3="0.52051581" z3="3.01346735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01556498" y3="1.04289533" z3="4.79877041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54494676" y3="2.04409032" z3="4.74673916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3923961" y3="0.44738117" z3="5.49423232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42961567" y3="1.19189139" z3="5.38653255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12206661" y3="1.525441" z3="4.5919927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.41873124" y3="1.97639253" z3="6.16513477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.03346148" y3="-0.07680412" z3="6.00895326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.99807315" y3="-1.67603739" z3="7.96611946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.86213673" y3="-2.07838063" z3="7.40594815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.33714518" y3="-1.52287013" z3="9.01581705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.88658789" y3="-2.74036056" z3="7.99149587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25226376" y3="-3.65250307" z3="8.50936616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.04057238" y3="-2.35787981" z3="8.59652247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39305958" y3="-3.115712" z3="6.59563376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97377916" y3="-2.21019226" z3="6.12240339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.26407075" y3="-3.3894705" z3="5.9732633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35998746" y3="-4.24447985" z3="6.55062372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14174668" y3="-4.48421231" z3="5.49262637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.79535716" y3="-5.1641555" z3="6.98928687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.95384218" y3="-3.92263043" z3="7.26333393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39758264" y3="-2.99291762" z3="6.86271153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80260981" y3="-3.7744761" z3="8.34669982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.69363536" y3="-4.7341856" z3="7.13650381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8990947" y3="-0.71337832" z3="5.36164749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61991919" y3="-0.37523544" z3="7.31956397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.75668284" y3="0.16750254" z3="7.72570781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7183719" y3="2.89354695" z3="7.90764587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.8842025" y3="2.84675036" z3="6.81471079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80392667" y3="3.48609048" z3="8.0742585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58147695" y3="3.4176104" z3="8.36383572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55027062" y3="1.48610502" z3="8.47937262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45871006" y3="1.54407104" z3="9.58263533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46690111" y3="0.89854659" z3="8.28064635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34541249" y3="0.72332792" z3="7.90412751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36823692" y3="0.75062613" z3="6.79990651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40833013" y3="-0.34030541" z3="8.18776896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02609953" y3="1.28500921" z3="8.40524486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.63945977" y3="2.41949555" z3="8.13999442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61965838" y3="0.75516267" z3="9.30401763">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3953,-1.0309,3.3051;-2.4246,-1.1486,3.6864;-.7402,-1.6789,3.9152;-1.3502,-1.3941,2.2612;-.9499,.4276,3.395;-1.5797,1.0392,2.7197;.0867,.5205,3.0135;-1.0156,1.0429,4.7988;-.5449,2.0441,4.7467;-.3924,.4474,5.4942;-2.4296,1.1919,5.3865;-3.1221,1.5254,4.592;-2.4187,1.9764,6.1651;-3.0335,-.0768,6.009;-2.9981,-1.676,7.9661;-3.8621,-2.0784,7.4059;-3.3371,-1.5229,9.0158;-1.8866,-2.7404,7.9915;-2.2523,-3.6525,8.5094;-1.0406,-2.3579,8.5965;-1.3931,-3.1157,6.5956;-.9738,-2.2102,6.1224;-2.2641,-3.3895,5.9733;-.36,-4.2445,6.5506;-.1417,-4.4842,5.4926;-.7954,-5.1642,6.9893;.9538,-3.9226,7.2633;1.3976,-2.9929,6.8627;.8026,-3.7745,8.3467;1.6936,-4.7342,7.1365;-3.8991,-.7134,5.3616;-2.6199,-.3752,7.3196;-1.7567,.1675,7.7257;-6.7184,2.8935,7.9076;-6.8842,2.8468,6.8147;-5.8039,3.4861,8.0743;-7.5815,3.4176,8.3638;-6.5503,1.4861,8.4794;-6.4587,1.5441,9.5826;-7.4669,.8985,8.2806;-5.3454,.7233,7.9041;-5.3682,.7506,6.7999;-5.4083,-.3403,8.1878;-4.0261,1.285,8.4052;-3.6395,2.4195,8.14;-3.6197,.7552,9.304;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722318135089</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">0.004602270324 0.000539573594 0.034190451724 0.008514460018</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">-0.002202001 -0.000420340 0.000073361 0.000160942 0.000322381 0.000428355 0.000465631 0.000708990 0.001016121 0.001529303 0.001983058 0.002556384 0.002880401 0.003258483 0.004654589 0.005197508 0.005802280 0.006602678 0.007100722 0.008465673 0.010092502 0.011687934 0.012622971 0.013115859 0.015228474 0.019377763 0.021138841 0.024865120 0.025963403 0.032510893 0.032869901 0.033582132 0.034029663 0.034474026 0.036789530 0.044780599 0.045067038 0.046964222 0.047646310 0.049597544 0.050299712 0.051091308 0.052159779 0.052456727 0.053615417 0.054210377 0.056921845 0.057547470 0.059802233 0.068972305 0.070152025 0.070715834 0.071538563 0.072615804 0.074734206 0.076830722 0.078581259 0.081384307 0.083024078 0.088289681 0.092467832 0.096679344 0.098061950 0.099873254 0.108340173 0.110795846 0.113324198 0.113721217 0.116753997 0.131485802 0.133980927 0.136686077 0.137889001 0.140614296 0.145903560 0.149873442 0.157152790 0.169591907 0.170497254 0.173563583 0.175361408 0.179887165 0.192787009 0.203015892 0.210544468 0.213380318 0.219861223 0.235545718 0.249853517 0.254290971 0.305962079 0.317019426 0.347654190 0.379907051 0.413704175 0.449898539 0.496305567 0.506908447 0.565768840 0.596996732 0.617687173 0.627541153 0.675271653 0.728980662 0.742236576 0.746174336 0.753405305 0.765354011 0.770304639 0.777074301 0.782445690 0.784507036 0.785257679 0.802978750 0.805419640 0.814320991 0.820575618 0.835317838 0.844634760 0.850009034 0.860085464 0.870015066 0.889486297 0.897065620 0.899444419 0.902425917 0.910660186 0.911994773 0.924703774 0.974383679 1.374712086 1.450228742</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="-1.40016868" y3="-1.02691638" z3="3.30042175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42805057" y3="-1.14403895" z3="3.68724863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74316947" y3="-1.68083646" z3="3.90285196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36212638" y3="-1.38360678" z3="2.2534516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94991878" y3="0.42970726" z3="3.3973621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57965228" y3="1.04693073" z3="2.72693394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.08612775" y3="0.52183101" z3="3.01363314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01099853" y3="1.03761838" z3="4.80480018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53702466" y3="2.03746839" z3="4.75739719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38898071" y3="0.43628987" z3="5.49623131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42354572" y3="1.18791093" z3="5.39506136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11722336" y3="1.52172962" z3="4.60189618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.41220301" y3="1.97229158" z3="6.17248451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.02834409" y3="-0.07898702" z3="6.01988171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.99462763" y3="-1.67139907" z3="7.98195567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.86231498" y3="-2.07323169" z3="7.42683648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.32692549" y3="-1.51923695" z3="9.03399767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.88246204" y3="-2.73470503" z3="7.99742488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24503653" y3="-3.6486853" z3="8.51390998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.03343046" y3="-2.35358973" z3="8.59904774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39634543" y3="-3.10492222" z3="6.59742083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97520259" y3="-2.19914032" z3="6.126115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.27099638" y3="-3.37219348" z3="5.97724142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36802696" y3="-4.23762866" z3="6.54308982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.15447811" y3="-4.47279677" z3="5.4831189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.80574875" y3="-5.15769735" z3="6.97853378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.94970765" y3="-3.92521533" z3="7.2528635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39633648" y3="-2.99557051" z3="6.85544981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80301634" y3="-3.78200941" z3="8.33750661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.68540708" y3="-4.73942737" z3="7.11924214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89573062" y3="-0.71696772" z3="5.37196295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61905034" y3="-0.37123881" z3="7.33381672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.75761083" y3="0.1746895" z3="7.74105173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7172519" y3="2.88489126" z3="7.88597284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89000901" y3="2.82815991" z3="6.79645011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80066503" y3="3.47631502" z3="8.04006805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57328383" y3="3.41503847" z3="8.34252453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55045459" y3="1.48419195" z3="8.47319504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45873572" y3="1.55517688" z3="9.57612253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46757278" y3="0.89417533" z3="8.28141113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34484439" y3="0.71516858" z3="7.90678398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36655037" y3="0.73061511" z3="6.80186988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40829405" y3="-0.34585322" z3="8.20137645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02580341" y3="1.28272049" z3="8.40609436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64044634" y3="2.41524125" z3="8.13559403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.6212593" y3="0.7581892" z3="9.31018415">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4002,-1.0269,3.3004;-2.4281,-1.144,3.6872;-.7432,-1.6808,3.9029;-1.3621,-1.3836,2.2535;-.9499,.4297,3.3974;-1.5797,1.0469,2.7269;.0861,.5218,3.0136;-1.011,1.0376,4.8048;-.537,2.0375,4.7574;-.389,.4363,5.4962;-2.4235,1.1879,5.3951;-3.1172,1.5217,4.6019;-2.4122,1.9723,6.1725;-3.0283,-.079,6.0199;-2.9946,-1.6714,7.982;-3.8623,-2.0732,7.4268;-3.3269,-1.5192,9.034;-1.8825,-2.7347,7.9974;-2.245,-3.6487,8.5139;-1.0334,-2.3536,8.599;-1.3963,-3.1049,6.5974;-.9752,-2.1991,6.1261;-2.271,-3.3722,5.9772;-.368,-4.2376,6.5431;-.1545,-4.4728,5.4831;-.8057,-5.1577,6.9785;.9497,-3.9252,7.2529;1.3963,-2.9956,6.8554;.803,-3.782,8.3375;1.6854,-4.7394,7.1192;-3.8957,-.717,5.372;-2.6191,-.3712,7.3338;-1.7576,.1747,7.7411;-6.7173,2.8849,7.886;-6.89,2.8282,6.7965;-5.8007,3.4763,8.0401;-7.5733,3.415,8.3425;-6.5505,1.4842,8.4732;-6.4587,1.5552,9.5761;-7.4676,.8942,8.2814;-5.3448,.7152,7.9068;-5.3666,.7306,6.8019;-5.4083,-.3459,8.2014;-4.0258,1.2827,8.4061;-3.6404,2.4152,8.1356;-3.6213,.7582,9.3102;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722344056926</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">0.003197900240 0.000409218817 0.032346059785 0.008513707201</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">-0.002201218 -0.000266218 0.000074462 0.000165507 0.000325214 0.000440781 0.000479072 0.000723622 0.001015641 0.001528940 0.001983708 0.002570585 0.002887069 0.003297715 0.004663748 0.005198570 0.005805518 0.006693270 0.007100656 0.008469867 0.010108541 0.011706849 0.012632412 0.013240438 0.015228073 0.019377694 0.021138763 0.024865950 0.025984716 0.032534052 0.032870177 0.033601822 0.034033186 0.034473857 0.036789931 0.044786491 0.045067082 0.046965503 0.047693003 0.049599894 0.050308196 0.051091604 0.052160290 0.052459973 0.053623706 0.054210404 0.056921869 0.057555759 0.059796138 0.068980468 0.070157432 0.070717841 0.071539354 0.072615593 0.074734729 0.076847112 0.078594076 0.081415644 0.083026366 0.088313543 0.092486683 0.096685878 0.098095529 0.099881710 0.108366030 0.110795890 0.113325544 0.113725247 0.116754395 0.131497296 0.133997951 0.136687158 0.137890597 0.140613658 0.145925034 0.149879418 0.157157058 0.169603295 0.170499157 0.173604723 0.175386804 0.179896410 0.192791831 0.203023280 0.210549457 0.213381102 0.219867590 0.235613101 0.249853346 0.254292733 0.306002558 0.317073294 0.347655045 0.379962332 0.413704402 0.449924869 0.496419918 0.506975108 0.565776774 0.596996842 0.617693316 0.627550642 0.675359806 0.728987011 0.742237064 0.746176410 0.753405297 0.765358473 0.770306355 0.777085980 0.782463251 0.784509338 0.785257998 0.802985473 0.805420042 0.814322773 0.820605470 0.835319596 0.844646737 0.850009426 0.860088223 0.870022712 0.889486458 0.897073465 0.899461412 0.902427108 0.910660275 0.911995903 0.924704566 0.974429065 1.375631935 1.450532351</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="-1.40326517" y3="-1.02375434" z3="3.2979596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43155131" y3="-1.13913232" z3="3.68142527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75115316" y3="-1.68190777" z3="3.89974271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36314366" y3="-1.37677402" z3="2.25085075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94860518" y3="0.43102222" z3="3.40093008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5753144" y3="1.05285832" z3="2.73223176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.08803538" y3="0.5215789" z3="3.01907435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00912336" y3="1.03359868" z3="4.81039969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.5325186" y3="2.03239927" z3="4.76696266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38852136" y3="0.42838048" z3="5.49970939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42177482" y3="1.18529079" z3="5.40171188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.1163842" y3="1.51919399" z3="4.60882089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.40868167" y3="1.97018588" z3="6.17974997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0230225" y3="-0.08215025" z3="6.02784014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.99051636" y3="-1.66797224" z3="7.99517995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.86121816" y3="-2.07081854" z3="7.4457764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.31556173" y3="-1.51630646" z3="9.04932591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.87764148" y3="-2.73106307" z3="8.00185537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23765796" y3="-3.64711268" z3="8.51678098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.02580535" y3="-2.35222288" z3="8.60095807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39812623" y3="-3.09590872" z3="6.59808044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97479362" y3="-2.18932671" z3="6.13036961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.27603932" y3="-3.35545375" z3="5.97948931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37467156" y3="-4.23239237" z3="6.53347739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.16521116" y3="-4.46131023" z3="5.47128656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.81489983" y3="-5.15360386" z3="6.96405604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.94623422" y3="-3.92993175" z3="7.24160237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39492903" y3="-2.99891655" z3="6.84958285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80329956" y3="-3.79416304" z3="8.32777266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.67862255" y3="-4.74578308" z3="7.09986937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87763986" y3="-0.73128764" z3="5.37845292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62132302" y3="-0.36579838" z3="7.34632977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.76040401" y3="0.18199771" z3="7.75195589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71877486" y3="2.87820891" z3="7.86526869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89389661" y3="2.80216335" z3="6.77578009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80107162" y3="3.47067313" z3="8.00772199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57562232" y3="3.41725926" z3="8.31378506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54944146" y3="1.48619446" z3="8.47375889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45156238" y3="1.57290044" z3="9.5742315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46724892" y3="0.8940115" z3="8.2955532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34662631" y3="0.71008094" z3="7.9130161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36958346" y3="0.71715803" z3="6.80858858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41164541" y3="-0.34806127" z3="8.21682548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02630442" y3="1.27968492" z3="8.40618358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64463313" y3="2.41406741" z3="8.13171917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.6241096" y3="0.76269953" z3="9.31584492">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4033,-1.0238,3.298;-2.4316,-1.1391,3.6814;-.7512,-1.6819,3.8997;-1.3631,-1.3768,2.2509;-.9486,.431,3.4009;-1.5753,1.0529,2.7322;.088,.5216,3.0191;-1.0091,1.0336,4.8104;-.5325,2.0324,4.767;-.3885,.4284,5.4997;-2.4218,1.1853,5.4017;-3.1164,1.5192,4.6088;-2.4087,1.9702,6.1797;-3.023,-.0822,6.0278;-2.9905,-1.668,7.9952;-3.8612,-2.0708,7.4458;-3.3156,-1.5163,9.0493;-1.8776,-2.7311,8.0019;-2.2377,-3.6471,8.5168;-1.0258,-2.3522,8.601;-1.3981,-3.0959,6.5981;-.9748,-2.1893,6.1304;-2.276,-3.3555,5.9795;-.3747,-4.2324,6.5335;-.1652,-4.4613,5.4713;-.8149,-5.1536,6.9641;.9462,-3.9299,7.2416;1.3949,-2.9989,6.8496;.8033,-3.7942,8.3278;1.6786,-4.7458,7.0999;-3.8776,-.7313,5.3785;-2.6213,-.3658,7.3463;-1.7604,.182,7.752;-6.7188,2.8782,7.8653;-6.8939,2.8022,6.7758;-5.8011,3.4707,8.0077;-7.5756,3.4173,8.3138;-6.5494,1.4862,8.4738;-6.4516,1.5729,9.5742;-7.4672,.894,8.2956;-5.3466,.7101,7.913;-5.3696,.7172,6.8086;-5.4116,-.3481,8.2168;-4.0263,1.2797,8.4062;-3.6446,2.4141,8.1317;-3.6241,.7627,9.3158;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722362880707</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">0.001568760810 0.000330691222 0.031251197190 0.008510867898</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">-0.002202258 -0.000319589 0.000074522 0.000170914 0.000328636 0.000445353 0.000478974 0.000726911 0.001015936 0.001530857 0.001990068 0.002589706 0.002895863 0.003455612 0.004677171 0.005200182 0.005809819 0.006751618 0.007100592 0.008469722 0.010129253 0.011735281 0.012644625 0.013448502 0.015228016 0.019380763 0.021139565 0.024866136 0.026001845 0.032545617 0.032870203 0.033600118 0.034035940 0.034478266 0.036790893 0.044788335 0.045067357 0.046965668 0.047738535 0.049601521 0.050313437 0.051092771 0.052160487 0.052463027 0.053629625 0.054210117 0.056923127 0.057559192 0.059793310 0.068985509 0.070162356 0.070718031 0.071543110 0.072617249 0.074736219 0.076849441 0.078597515 0.081436841 0.083029538 0.088313780 0.092486790 0.096690720 0.098096700 0.099882681 0.108373681 0.110798358 0.113326697 0.113729968 0.116754944 0.131508167 0.134000374 0.136689850 0.137890442 0.140615142 0.145928458 0.149893719 0.157165032 0.169611443 0.170502000 0.173623939 0.175407882 0.179924674 0.192793023 0.203048046 0.210556914 0.213391855 0.219885223 0.235622468 0.249876432 0.254301329 0.306016112 0.317135221 0.347666916 0.380030564 0.413709521 0.449967216 0.496554024 0.507018157 0.565777194 0.596997625 0.617694460 0.627556576 0.675424560 0.728995444 0.742238656 0.746178985 0.753406098 0.765359808 0.770306539 0.777134182 0.782541720 0.784522392 0.785258278 0.802996945 0.805421926 0.814323168 0.820632585 0.835319551 0.844646023 0.850011175 0.860090622 0.870029217 0.889500562 0.897079185 0.899564108 0.902433228 0.910660589 0.911996179 0.924706629 0.974505381 1.375864624 1.450769006</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="-1.40385864" y3="-1.02092557" z3="3.29921903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43103041" y3="-1.13611358" z3="3.69067137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74730664" y3="-1.68436459" z3="3.89276691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37324857" y3="-1.3680816" z3="2.24805102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94499966" y3="0.43219663" z3="3.40791521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56887651" y3="1.0580117" z3="2.73998734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09279211" y3="0.52127259" z3="3.02826995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00820107" y3="1.03014588" z3="4.81934834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53109759" y3="2.0286432" z3="4.7804341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39004477" y3="0.42236489" z3="5.50843507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42259148" y3="1.18001549" z3="5.40526695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11477507" y3="1.50626723" z3="4.60856559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.41668593" y3="1.96813846" z3="6.17840736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.02382483" y3="-0.08423209" z3="6.03693762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.98687409" y3="-1.66362991" z3="8.00932281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.86110712" y3="-2.06726387" z3="7.46603826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.30409098" y3="-1.51299102" z3="9.06583705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.87261592" y3="-2.72525327" z3="8.00586118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22900562" y3="-3.64336055" z3="8.51953346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.01778497" y3="-2.3477829" z3="8.6015259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40046542" y3="-3.08496511" z3="6.5980635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97478015" y3="-2.17810483" z3="6.13291275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.2820084" y3="-3.33739034" z3="5.9816497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.38225919" y3="-4.2256075" z3="6.52313999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.17675921" y3="-4.44819055" z3="5.45877455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.82553425" y3="-5.14781386" z3="6.94854882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.94202379" y3="-3.93419364" z3="7.22974493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39344286" y3="-3.00177483" z3="6.84400187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80302228" y3="-3.80689798" z3="8.31754464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.67065169" y3="-4.75188513" z3="7.07901771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88146188" y3="-0.7350875" z3="5.39086704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62370706" y3="-0.35991729" z3="7.35946537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.7602263" y3="0.18667238" z3="7.759733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71722547" y3="2.87078863" z3="7.84459942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89788449" y3="2.78337438" z3="6.75796352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79766029" y3="3.46363041" z3="7.97647079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57004628" y3="3.41535673" z3="8.29165695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54774238" y3="1.48675081" z3="8.46945814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45035967" y3="1.5884919" z3="9.56988855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46637907" y3="0.89217627" z3="8.29878191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34462036" y3="0.70294107" z3="7.91788708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36830678" y3="0.69667837" z3="6.81271634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4111659" y3="-0.3518956" z3="8.23407134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02189101" y3="1.27533051" z3="8.40404593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6436051" y3="2.41024113" z3="8.12335438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.62379301" y3="0.7686907" z3="9.32113551">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4039,-1.0209,3.2992;-2.431,-1.1361,3.6907;-.7473,-1.6844,3.8928;-1.3732,-1.3681,2.2481;-.945,.4322,3.4079;-1.5689,1.058,2.74;.0928,.5213,3.0283;-1.0082,1.0301,4.8193;-.5311,2.0286,4.7804;-.39,.4224,5.5084;-2.4226,1.18,5.4053;-3.1148,1.5063,4.6086;-2.4167,1.9681,6.1784;-3.0238,-.0842,6.0369;-2.9869,-1.6636,8.0093;-3.8611,-2.0673,7.466;-3.3041,-1.513,9.0658;-1.8726,-2.7253,8.0059;-2.229,-3.6434,8.5195;-1.0178,-2.3478,8.6015;-1.4005,-3.085,6.5981;-.9748,-2.1781,6.1329;-2.282,-3.3374,5.9816;-.3823,-4.2256,6.5231;-.1768,-4.4482,5.4588;-.8255,-5.1478,6.9485;.942,-3.9342,7.2297;1.3934,-3.0018,6.844;.803,-3.8069,8.3175;1.6707,-4.7519,7.079;-3.8815,-.7351,5.3909;-2.6237,-.3599,7.3595;-1.7602,.1867,7.7597;-6.7172,2.8708,7.8446;-6.8979,2.7834,6.758;-5.7977,3.4636,7.9765;-7.57,3.4154,8.2917;-6.5477,1.4868,8.4695;-6.4504,1.5885,9.5699;-7.4664,.8922,8.2988;-5.3446,.7029,7.9179;-5.3683,.6967,6.8127;-5.4112,-.3519,8.2341;-4.0219,1.2753,8.404;-3.6436,2.4102,8.1234;-3.6238,.7687,9.3211;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722377071421</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">0.002148297432 0.000432948186 0.031875237787 0.008509150266</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">-0.002274648 -0.000481703 0.000074949 0.000173256 0.000328523 0.000446108 0.000479860 0.000726385 0.001023070 0.001560065 0.002001403 0.002591290 0.002900860 0.003805478 0.004675117 0.005203060 0.005823756 0.006780439 0.007100845 0.008475004 0.010157735 0.011759491 0.012655666 0.013665657 0.015228041 0.019385397 0.021141902 0.024867015 0.026022504 0.032553370 0.032870272 0.033600279 0.034037622 0.034483338 0.036795243 0.044790385 0.045067432 0.046967872 0.047762789 0.049601327 0.050320567 0.051092689 0.052160877 0.052465930 0.053631285 0.054209983 0.056923490 0.057560415 0.059788435 0.068992888 0.070180717 0.070722660 0.071549001 0.072620469 0.074739815 0.076852125 0.078599324 0.081450085 0.083030446 0.088314882 0.092487353 0.096693369 0.098096577 0.099882953 0.108381869 0.110801391 0.113329978 0.113732676 0.116755703 0.131526840 0.134001603 0.136691449 0.137890860 0.140615144 0.145937537 0.149920198 0.157180110 0.169639571 0.170518531 0.173646895 0.175416983 0.180009183 0.192794165 0.203045036 0.210573319 0.213394030 0.219908030 0.235694323 0.249877881 0.254324874 0.306019321 0.317161246 0.347742741 0.380046362 0.413767231 0.450069306 0.496622197 0.507039519 0.565778102 0.597010466 0.617697515 0.627597085 0.675622435 0.729012063 0.742245947 0.746184902 0.753407443 0.765363253 0.770306646 0.777144881 0.782681760 0.784563671 0.785260433 0.803001965 0.805421917 0.814329564 0.820671893 0.835322543 0.844651232 0.850011670 0.860109494 0.870029469 0.889508301 0.897087612 0.899572005 0.902457866 0.910666504 0.912032555 0.924716444 0.974743784 1.375884965 1.451075362</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="-1.40754427" y3="-1.01915826" z3="3.3019636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.4370932" y3="-1.13104398" z3="3.67959594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.76341131" y3="-1.68325949" z3="3.90398698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36369902" y3="-1.36808774" z3="2.25507483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94519104" y3="0.43259631" z3="3.41238101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56582898" y3="1.06049361" z3="2.74372191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09344889" y3="0.51899314" z3="3.03481411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00790567" y3="1.03002505" z3="4.82396851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.5297096" y3="2.02822616" z3="4.78518949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38940199" y3="0.42176661" z3="5.5124986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42223789" y3="1.1807536" z3="5.41269158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11799005" y3="1.50824193" z3="4.61714677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.4136213" y3="1.96963574" z3="6.18729383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01854001" y3="-0.08516383" z3="6.04554986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.97923533" y3="-1.65984327" z3="8.02121556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85762062" y3="-2.06343855" z3="7.48472736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.28834864" y3="-1.50851502" z3="9.07995945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86588944" y3="-2.72268878" z3="8.00923359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22074725" y3="-3.64165951" z3="8.5225733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.00728147" y3="-2.34778132" z3="8.60120751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40176359" y3="-3.07923695" z3="6.59788907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97391272" y3="-2.17247997" z3="6.13467302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.2872331" y3="-3.32421845" z3="5.98419691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.38899539" y3="-4.22393855" z3="6.51314339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.18860439" y3="-4.44145217" z3="5.44672119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.83466661" y3="-5.14657243" z3="6.93511487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.93934946" y3="-3.94227581" z3="7.21614994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39248887" y3="-3.00874369" z3="6.83508809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80548769" y3="-3.8223172" z3="8.30547158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66443833" y3="-4.76139817" z3="7.05643122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86842263" y3="-0.74329567" z3="5.39962264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62045711" y3="-0.35646536" z3="7.3684181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.75877595" y3="0.19447941" z3="7.76889519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72005462" y3="2.86382536" z3="7.82307017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90212057" y3="2.76115759" z3="6.73780067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79987492" y3="3.45611855" z3="7.94459556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57128151" y3="3.41585845" z3="8.26333947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5503464" y3="1.48788818" z3="8.46616352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45406934" y3="1.60221622" z3="9.5645392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46775206" y3="0.89018076" z3="8.30134476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34523792" y3="0.70004668" z3="7.92555062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3664531" y3="0.68279448" z3="6.82092679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41093527" y3="-0.35132629" z3="8.25234317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02422759" y3="1.27906807" z3="8.409301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64941689" y3="2.41401898" z3="8.124752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.62328331" y3="0.77643179" z3="9.32755229">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4075,-1.0192,3.302;-2.4371,-1.131,3.6796;-.7634,-1.6833,3.904;-1.3637,-1.3681,2.2551;-.9452,.4326,3.4124;-1.5658,1.0605,2.7437;.0934,.519,3.0348;-1.0079,1.03,4.824;-.5297,2.0282,4.7852;-.3894,.4218,5.5125;-2.4222,1.1808,5.4127;-3.118,1.5082,4.6171;-2.4136,1.9696,6.1873;-3.0185,-.0852,6.0455;-2.9792,-1.6598,8.0212;-3.8576,-2.0634,7.4847;-3.2883,-1.5085,9.08;-1.8659,-2.7227,8.0092;-2.2207,-3.6417,8.5226;-1.0073,-2.3478,8.6012;-1.4018,-3.0792,6.5979;-.9739,-2.1725,6.1347;-2.2872,-3.3242,5.9842;-.389,-4.2239,6.5131;-.1886,-4.4415,5.4467;-.8347,-5.1466,6.9351;.9393,-3.9423,7.2161;1.3925,-3.0087,6.8351;.8055,-3.8223,8.3055;1.6644,-4.7614,7.0564;-3.8684,-.7433,5.3996;-2.6205,-.3565,7.3684;-1.7588,.1945,7.7689;-6.7201,2.8638,7.8231;-6.9021,2.7612,6.7378;-5.7999,3.4561,7.9446;-7.5713,3.4159,8.2633;-6.5503,1.4879,8.4662;-6.4541,1.6022,9.5645;-7.4678,.8902,8.3013;-5.3452,.7,7.9256;-5.3665,.6828,6.8209;-5.4109,-.3513,8.2523;-4.0242,1.2791,8.4093;-3.6494,2.414,8.1248;-3.6233,.7764,9.3276;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722386607926</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">0.002251964541 0.000466357784 0.032341789380 0.008514906713</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">-0.002271566 -0.000679132 0.000075010 0.000176743 0.000330314 0.000446132 0.000492148 0.000747817 0.001022990 0.001595156 0.002017359 0.002592213 0.002901835 0.004333413 0.004723388 0.005232444 0.005850113 0.006778227 0.007101043 0.008539635 0.010204490 0.011760439 0.012664924 0.013807560 0.015229533 0.019385094 0.021141791 0.024867830 0.026029938 0.032557174 0.032870255 0.033600163 0.034037393 0.034482447 0.036796143 0.044791013 0.045067962 0.046968035 0.047768555 0.049603740 0.050324508 0.051092647 0.052160794 0.052464632 0.053632889 0.054210420 0.056924494 0.057561537 0.059781881 0.068997943 0.070206105 0.070724886 0.071562474 0.072638689 0.074739683 0.076851934 0.078600121 0.081452694 0.083030917 0.088317126 0.092487463 0.096697352 0.098096461 0.099885281 0.108386735 0.110806574 0.113331986 0.113736772 0.116761926 0.131540680 0.134001910 0.136697166 0.137890524 0.140614465 0.145945641 0.149927013 0.157178124 0.169684113 0.170580415 0.173645021 0.175420658 0.180143916 0.192795245 0.203043309 0.210582434 0.213484950 0.219937383 0.235762184 0.249882908 0.254371300 0.306023756 0.317215965 0.348005944 0.380049033 0.413948963 0.450349360 0.496621105 0.507073664 0.565816425 0.597052494 0.617708636 0.627703024 0.675859932 0.729011635 0.742248194 0.746186654 0.753409528 0.765365196 0.770307101 0.777153234 0.783143324 0.784630740 0.785265668 0.803019199 0.805422655 0.814337938 0.820694603 0.835324619 0.844652077 0.850012479 0.860123686 0.870029669 0.889543639 0.897087604 0.899584187 0.902488044 0.910667565 0.912041381 0.924727509 0.974920521 1.375914814 1.451250181</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="-1.40736257" y3="-1.0153501" z3="3.30594539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43489133" y3="-1.12764319" z3="3.70048286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75161767" y3="-1.68318326" z3="3.89682571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.38092723" y3="-1.36001452" z3="2.25263898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.9426709" y3="0.43560458" z3="3.41795761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56331066" y3="1.06505603" z3="2.7501321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09614972" y3="0.52148535" z3="3.03999268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00603377" y3="1.0313985" z3="4.8305118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.52905557" y3="2.02993253" z3="4.79295605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3877048" y3="0.42289419" z3="5.51887937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42098916" y3="1.17969315" z3="5.41640176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11454618" y3="1.49993856" z3="4.61836942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.41807032" y3="1.9711362" z3="6.18630985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01637787" y3="-0.08462653" z3="6.05326153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.97354518" y3="-1.65596909" z3="8.03157142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85522069" y3="-2.05895403" z3="7.50005025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.27635264" y3="-1.50472591" z3="9.0920094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86103014" y3="-2.71955695" z3="8.01213219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.21448491" y3="-3.63954652" z3="8.52459887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99953646" y3="-2.34705025" z3="8.60129262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40355738" y3="-3.07257084" z3="6.59775245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97254901" y3="-2.16619077" z3="6.13679698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.29231693" y3="-3.31016894" z3="5.98605081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.39700232" y3="-4.22207412" z3="6.50471025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.20120985" y3="-4.43591136" z3="5.43673721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.84606749" y3="-5.14428395" z3="6.92405989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.93499523" y3="-3.95037827" z3="7.20459749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39170591" y3="-3.01734411" z3="6.82638971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.8052059" y3="-3.83480523" z3="8.29483757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.65534762" y3="-4.77243033" z3="7.03868301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86835369" y3="-0.74393401" z3="5.40950072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61765979" y3="-0.35218908" z3="7.37748305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.75590849" y3="0.19949802" z3="7.77542756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72178229" y3="2.85493057" z3="7.80073722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90233835" y3="2.73463093" z3="6.71618979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80231595" y3="3.45149494" z3="7.91573493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57638081" y3="3.41234839" z3="8.23099769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54932159" y3="1.4887549" z3="8.46457457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45175914" y3="1.62022841" z3="9.56110065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.4659192" y3="0.88743621" z3="8.31033779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34455169" y3="0.69469956" z3="7.93399485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36534493" y3="0.66488911" z3="6.82959715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41067523" y3="-0.35299919" z3="8.27271442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02387574" y3="1.27904974" z3="8.41183791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65396507" y3="2.41474317" z3="8.12212663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.62079023" y3="0.78251372" z3="9.33259807">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4074,-1.0154,3.3059;-2.4349,-1.1276,3.7005;-.7516,-1.6832,3.8968;-1.3809,-1.36,2.2526;-.9427,.4356,3.418;-1.5633,1.0651,2.7501;.0961,.5215,3.04;-1.006,1.0314,4.8305;-.5291,2.0299,4.793;-.3877,.4229,5.5189;-2.421,1.1797,5.4164;-3.1145,1.4999,4.6184;-2.4181,1.9711,6.1863;-3.0164,-.0846,6.0533;-2.9735,-1.656,8.0316;-3.8552,-2.059,7.5001;-3.2764,-1.5047,9.092;-1.861,-2.7196,8.0121;-2.2145,-3.6395,8.5246;-.9995,-2.3471,8.6013;-1.4036,-3.0726,6.5978;-.9725,-2.1662,6.1368;-2.2923,-3.3102,5.9861;-.397,-4.2221,6.5047;-.2012,-4.4359,5.4367;-.8461,-5.1443,6.9241;.935,-3.9504,7.2046;1.3917,-3.0173,6.8264;.8052,-3.8348,8.2948;1.6553,-4.7724,7.0387;-3.8684,-.7439,5.4095;-2.6177,-.3522,7.3775;-1.7559,.1995,7.7754;-6.7218,2.8549,7.8007;-6.9023,2.7346,6.7162;-5.8023,3.4515,7.9157;-7.5764,3.4123,8.231;-6.5493,1.4888,8.4646;-6.4518,1.6202,9.5611;-7.4659,.8874,8.3103;-5.3446,.6947,7.934;-5.3653,.6649,6.8296;-5.4107,-.353,8.2727;-4.0239,1.279,8.4118;-3.654,2.4147,8.1221;-3.6208,.7825,9.3326;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722397352743</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">0.002367085833 0.000479412452 0.029859644736 0.008510289841</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">-0.002271208 -0.000741627 0.000075015 0.000183272 0.000330360 0.000451066 0.000496309 0.000754090 0.001024859 0.001628973 0.002029984 0.002617153 0.002902316 0.004472669 0.005059171 0.005377302 0.005903332 0.006803386 0.007102030 0.008682564 0.010233782 0.011762457 0.012662921 0.013836674 0.015230268 0.019386123 0.021143012 0.024869376 0.026029987 0.032556953 0.032870218 0.033599990 0.034040146 0.034489769 0.036796006 0.044790945 0.045070322 0.046968827 0.047774968 0.049608358 0.050324726 0.051094226 0.052160817 0.052464995 0.053640478 0.054209591 0.056924943 0.057561180 0.059789257 0.068999140 0.070234468 0.070724645 0.071570018 0.072667121 0.074739062 0.076852187 0.078604401 0.081452882 0.083035992 0.088316807 0.092487568 0.096700434 0.098097349 0.099885112 0.108387117 0.110815007 0.113333876 0.113736333 0.116772370 0.131553409 0.134001719 0.136696908 0.137890498 0.140618728 0.145949467 0.149929486 0.157178073 0.169742340 0.170670298 0.173644799 0.175456621 0.180292222 0.192796054 0.203064302 0.210582811 0.213610055 0.219994618 0.235879899 0.249881206 0.254440043 0.306063122 0.317269989 0.348463438 0.380092186 0.414260233 0.450727456 0.496635890 0.507237153 0.565923544 0.597131986 0.617712728 0.627839508 0.676070219 0.729011665 0.742249441 0.746195077 0.753409551 0.765368299 0.770311618 0.777162082 0.783770101 0.784688315 0.785265786 0.803045105 0.805422950 0.814342190 0.820694220 0.835332840 0.844651183 0.850012747 0.860125712 0.870029720 0.889572108 0.897109610 0.899600324 0.902516028 0.910667442 0.912052744 0.924730588 0.974963651 1.375927998 1.451290556</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="-1.40716067" y3="-1.01145717" z3="3.30831641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.4363857" y3="-1.123485" z3="3.68634085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7632754" y3="-1.67852988" z3="3.90752783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3644792" y3="-1.35692312" z3="2.26045377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94245491" y3="0.43912401" z3="3.42254028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56062467" y3="1.06954233" z3="2.75384877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09701191" y3="0.52425483" z3="3.04722377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00747848" y3="1.03377114" z3="4.83501963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53074599" y3="2.03260785" z3="4.79890487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38909003" y3="0.42493522" z3="5.52318137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.4231278" y3="1.18072506" z3="5.4203791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11876128" y3="1.49932661" z3="4.62188288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.42091757" y3="1.9737893" z3="6.19010755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01505186" y3="-0.08358349" z3="6.0599123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.96709445" y3="-1.65043214" z3="8.04171138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85237915" y3="-2.05313449" z3="7.51602214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.26318253" y3="-1.4979464" z3="9.10384432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85577858" y3="-2.71503" z3="8.01547517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2078094" y3="-3.63522662" z3="8.52851795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99075641" y3="-2.3442915" z3="8.6006781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40619514" y3="-3.06655023" z3="6.5980646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97186001" y3="-2.16133086" z3="6.13790407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.29893307" y3="-3.29697129" z3="5.98935283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40662274" y3="-4.22136708" z3="6.49742771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.2163022" y3="-4.43302702" z3="5.42799899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.85945348" y3="-5.14220131" z3="6.91574278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.92961764" y3="-3.95933682" z3="7.19297629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39090741" y3="-3.02846722" z3="6.81491548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80428019" y3="-3.84494627" z3="8.28387209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.64421295" y3="-4.78555263" z3="7.02292922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86697427" y3="-0.74553419" z3="5.41882873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6140798" y3="-0.34759729" z3="7.38430812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.75190748" y3="0.20557302" z3="7.77937537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72201641" y3="2.84449971" z3="7.77931996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90394598" y3="2.71241469" z3="6.69762134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80228729" y3="3.44170023" z3="7.88587528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57450511" y3="3.40585291" z3="8.20504719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54945401" y3="1.48771457" z3="8.46061132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4551839" y3="1.63472945" z3="9.55603702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46505894" y3="0.88282344" z3="8.31188055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3411675" y3="0.687804" z3="7.94413467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36061508" y3="0.64008687" z3="6.83928586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40536038" y3="-0.35547607" z3="8.29896787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02138662" y3="1.28071289" z3="8.41576719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65674949" y3="2.41649149" z3="8.11979251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61338594" y3="0.79037471" z3="9.33796274">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4072,-1.0115,3.3083;-2.4364,-1.1235,3.6863;-.7633,-1.6785,3.9075;-1.3645,-1.3569,2.2605;-.9425,.4391,3.4225;-1.5606,1.0695,2.7538;.097,.5243,3.0472;-1.0075,1.0338,4.835;-.5307,2.0326,4.7989;-.3891,.4249,5.5232;-2.4231,1.1807,5.4204;-3.1188,1.4993,4.6219;-2.4209,1.9738,6.1901;-3.0151,-.0836,6.0599;-2.9671,-1.6504,8.0417;-3.8524,-2.0531,7.516;-3.2632,-1.4979,9.1038;-1.8558,-2.715,8.0155;-2.2078,-3.6352,8.5285;-.9908,-2.3443,8.6007;-1.4062,-3.0666,6.5981;-.9719,-2.1613,6.1379;-2.2989,-3.297,5.9894;-.4066,-4.2214,6.4974;-.2163,-4.433,5.428;-.8595,-5.1422,6.9157;.9296,-3.9593,7.193;1.3909,-3.0285,6.8149;.8043,-3.8449,8.2839;1.6442,-4.7856,7.0229;-3.867,-.7455,5.4188;-2.6141,-.3476,7.3843;-1.7519,.2056,7.7794;-6.722,2.8445,7.7793;-6.9039,2.7124,6.6976;-5.8023,3.4417,7.8859;-7.5745,3.4059,8.205;-6.5495,1.4877,8.4606;-6.4552,1.6347,9.556;-7.4651,.8828,8.3119;-5.3412,.6878,7.9441;-5.3606,.6401,6.8393;-5.4054,-.3555,8.299;-4.0214,1.2807,8.4158;-3.6567,2.4165,8.1198;-3.6134,.7904,9.338;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722408710923</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">0.002199747376 0.000458326508 0.033254622494 0.008515512216</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">-0.002269871 -0.000589107 0.000075049 0.000183858 0.000330358 0.000450949 0.000510276 0.000764301 0.001027567 0.001637772 0.002035638 0.002653759 0.002901904 0.004481858 0.005112861 0.005620455 0.006000258 0.006855501 0.007116454 0.008839270 0.010255622 0.011817402 0.012690769 0.013833927 0.015230256 0.019386044 0.021148874 0.024870663 0.026030559 0.032561857 0.032870170 0.033599765 0.034055497 0.034511442 0.036796902 0.044790813 0.045077840 0.046976057 0.047802519 0.049611449 0.050324867 0.051095305 0.052161888 0.052468802 0.053655765 0.054209339 0.056928290 0.057560772 0.059777940 0.068998951 0.070245367 0.070725344 0.071572454 0.072695117 0.074741045 0.076855467 0.078603418 0.081456696 0.083040040 0.088317758 0.092489476 0.096702560 0.098098754 0.099885458 0.108387970 0.110821455 0.113333552 0.113736869 0.116790398 0.131558247 0.134002270 0.136699465 0.137890989 0.140617213 0.145949940 0.149930445 0.157192777 0.169771010 0.170769175 0.173655223 0.175517729 0.180383524 0.192796072 0.203059236 0.210583761 0.213834808 0.220090119 0.235871313 0.249962621 0.254471933 0.306100413 0.317305469 0.348910699 0.380154445 0.414473465 0.451016488 0.496645750 0.507473085 0.566111635 0.597201932 0.617713064 0.627928956 0.676102160 0.729013330 0.742251009 0.746233864 0.753410115 0.765368958 0.770315282 0.777161332 0.784340465 0.784697159 0.785269166 0.803072943 0.805423243 0.814348435 0.820832141 0.835375084 0.844661979 0.850012931 0.860140686 0.870036356 0.889590367 0.897158688 0.899599411 0.902524990 0.910711411 0.912057124 0.924730607 0.974999701 1.375936339 1.451319444</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="-1.40606798" y3="-1.00700676" z3="3.31118356">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43462021" y3="-1.11898398" z3="3.70087386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75475474" y3="-1.676149" z3="3.9039718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37520443" y3="-1.35064262" z3="2.2585001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94028254" y3="0.44331041" z3="3.42656886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55855646" y3="1.07440793" z3="2.7582996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09947171" y3="0.52872241" z3="3.05135365">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00646513" y3="1.0369443" z3="4.83980181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.5309089" y3="2.03634046" z3="4.80441075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38792442" y3="0.42855398" z3="5.52808077">
                           <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>
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                        </atom>
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                        </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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.23210502" y3="-4.43040945" z3="5.41940412">
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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="-2.61089206" y3="-0.34226071" z3="7.39197415">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74993502" y3="0.21451552" z3="7.78596029">
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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="-7.57856217" y3="3.40083534" z3="8.17179257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45252389" y3="1.64670584" z3="9.55188536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46348037" y3="0.87813731" z3="8.32078483">
                           <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="-5.35889759" y3="0.6288875" z3="6.84900229">
                           <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>
                        <atom elementType="O" id="a45" x3="-3.66187052" y3="2.4174162" z3="8.1195177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61203826" y3="0.79566921" z3="9.34241085">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4061,-1.007,3.3112;-2.4346,-1.119,3.7009;-.7548,-1.6761,3.904;-1.3752,-1.3506,2.2585;-.9403,.4433,3.4266;-1.5586,1.0744,2.7583;.0995,.5287,3.0514;-1.0065,1.0369,4.8398;-.5309,2.0363,4.8044;-.3879,.4286,5.5281;-2.4228,1.1817,5.4246;-3.119,1.4963,4.6254;-2.4235,1.9763,6.1923;-3.0111,-.0829,6.067;-2.9598,-1.6445,8.0527;-3.849,-2.0473,7.5339;-3.2481,-1.4905,9.1167;-1.8496,-2.7101,8.0192;-2.1998,-3.6303,8.5336;-.9807,-2.341,8.5995;-1.409,-3.0609,6.5987;-.9716,-2.1572,6.1385;-2.3061,-3.2843,5.9938;-.4169,-4.2213,6.4903;-.2321,-4.4304,5.4194;-.8736,-5.1408,6.9072;.9235,-3.9698,7.1815;1.3892,-3.0409,6.8042;.8029,-3.8576,8.2731;1.6323,-4.8,7.0066;-3.8598,-.7497,5.4277;-2.6109,-.3423,7.392;-1.7499,.2145,7.786;-6.7229,2.8326,7.7583;-6.9016,2.6809,6.677;-5.804,3.4322,7.8571;-7.5786,3.4008,8.1718;-6.5487,1.486,8.46;-6.4525,1.6467,9.5519;-7.4635,.8781,8.3208;-5.3408,.6833,7.9514;-5.3589,.6289,6.849;-5.406,-.3558,8.3128;-4.0219,1.281,8.4188;-3.6619,2.4174,8.1195;-3.612,.7957,9.3424;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722419651823</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">0.001952543667 0.000412510364 0.037701460174 0.008512662637</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">-0.002324783 -0.000555607 0.000075044 0.000183799 0.000331715 0.000451058 0.000599326 0.000767844 0.001029285 0.001638574 0.002035671 0.002747411 0.002902387 0.004481817 0.005115671 0.005675634 0.006037922 0.006898139 0.007155148 0.008902802 0.010259187 0.011972762 0.012799571 0.013857604 0.015230883 0.019385717 0.021171158 0.024870791 0.026034682 0.032564612 0.032870043 0.033599634 0.034079324 0.034552990 0.036800615 0.044791083 0.045087978 0.046990091 0.047839584 0.049612714 0.050325040 0.051095879 0.052162654 0.052483746 0.053667204 0.054209091 0.056928257 0.057560401 0.059771882 0.068999149 0.070246164 0.070737088 0.071573080 0.072703203 0.074748161 0.076858183 0.078606912 0.081457986 0.083040731 0.088317700 0.092498137 0.096703187 0.098098868 0.099886160 0.108388225 0.110823722 0.113333420 0.113742860 0.116802405 0.131557877 0.134008014 0.136720201 0.137890629 0.140616883 0.145950433 0.149935608 0.157223084 0.169782182 0.170825914 0.173675161 0.175601782 0.180406013 0.192796692 0.203064460 0.210585204 0.213909025 0.220188930 0.235867998 0.249979059 0.254480918 0.306145530 0.317314392 0.349110576 0.380378663 0.414593910 0.451160146 0.496682402 0.507755775 0.566237049 0.597235157 0.617732235 0.627948181 0.676102574 0.729055872 0.742251711 0.746269001 0.753410248 0.765368917 0.770316609 0.777161007 0.784616047 0.784697941 0.785290559 0.803082442 0.805425635 0.814353307 0.821236725 0.835413484 0.844669288 0.850013204 0.860179695 0.870045808 0.889593464 0.897206409 0.899615873 0.902526202 0.910730711 0.912064740 0.924737282 0.975116160 1.375937700 1.451368556</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="-1.40167675" y3="-1.00164404" z3="3.31271624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43056219" y3="-1.11580903" z3="3.69473095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75423965" y3="-1.67084263" z3="3.90749435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36327951" y3="-1.34346135" z3="2.26209587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.9373085" y3="0.44878255" z3="3.43116327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55370725" y3="1.08023456" z3="2.76164133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10344047" y3="0.53494034" z3="3.0592195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.0081894" y3="1.04074281" z3="4.8447033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.5345977" y3="2.04106502" z3="4.81191854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39015075" y3="0.43274108" z3="5.53388628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.4267754" y3="1.18150172" z3="5.42412078">
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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="-3.0121891" y3="-0.08227972" z3="6.06959925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.95779874" y3="-1.63874316" z3="8.0597296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84915581" y3="-2.04230503" z3="7.54527501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.24090394" y3="-1.48492859" z3="9.12491997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84721896" y3="-2.70341784" z3="8.02054251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19481014" y3="-3.62387341" z3="8.53613169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97593017" y3="-2.33429747" z3="8.59720896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41273455" y3="-3.05367563" z3="6.59815872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.9717156" y3="-2.15169806" z3="6.13806323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.31250663" y3="-3.27111775" z3="5.99549596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.42716922" y3="-4.21909408" z3="6.48531777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.24575245" y3="-4.42712691" z3="5.41377332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.88826177" y3="-5.13679903" z3="6.9014698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91576989" y3="-3.97636387" z3="7.17443904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38641553" y3="-3.04973126" z3="6.79754994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.7975131" y3="-3.86489839" z3="8.26634563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61918022" y3="-4.81056546" z3="6.99731106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86014079" y3="-0.7524099" z3="5.43248682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61346988" y3="-0.33530767" z3="7.39810661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74927108" y3="0.21934584" z3="7.78651556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71858863" y3="2.82245658" z3="7.73997442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89972046" y3="2.65972241" z3="6.66212494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79896796" y3="3.42304331" z3="7.83143501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57297042" y3="3.3944113" z3="8.1491234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5441257" y3="1.48545264" z3="8.45958455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44694572" y3="1.66461378" z3="9.55036672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45984599" y3="0.87635406" z3="8.33127073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3376548" y3="0.67105909" z3="7.96322038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36019109" y3="0.59118604" z3="6.85869273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40130263" y3="-0.3631017" z3="8.34906875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01554353" y3="1.27531072" z3="8.41642708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6628429" y3="2.41320569" z3="8.10896191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60238884" y3="0.79984421" z3="9.34515825">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4017,-1.0016,3.3127;-2.4306,-1.1158,3.6947;-.7542,-1.6708,3.9075;-1.3633,-1.3435,2.2621;-.9373,.4488,3.4312;-1.5537,1.0802,2.7616;.1034,.5349,3.0592;-1.0082,1.0407,4.8447;-.5346,2.0411,4.8119;-.3902,.4327,5.5339;-2.4268,1.1815,5.4241;-3.1211,1.4895,4.6212;-2.4346,1.9784,6.1891;-3.0122,-.0823,6.0696;-2.9578,-1.6387,8.0597;-3.8492,-2.0423,7.5453;-3.2409,-1.4849,9.1249;-1.8472,-2.7034,8.0205;-2.1948,-3.6239,8.5361;-.9759,-2.3343,8.5972;-1.4127,-3.0537,6.5982;-.9717,-2.1517,6.1381;-2.3125,-3.2711,5.9955;-.4272,-4.2191,6.4853;-.2458,-4.4271,5.4138;-.8883,-5.1368,6.9015;.9158,-3.9764,7.1744;1.3864,-3.0497,6.7975;.7975,-3.8649,8.2663;1.6192,-4.8106,6.9973;-3.8601,-.7524,5.4325;-2.6135,-.3353,7.3981;-1.7493,.2193,7.7865;-6.7186,2.8225,7.74;-6.8997,2.6597,6.6621;-5.799,3.423,7.8314;-7.573,3.3944,8.1491;-6.5441,1.4855,8.4596;-6.4469,1.6646,9.5504;-7.4598,.8764,8.3313;-5.3377,.6711,7.9632;-5.3602,.5912,6.8587;-5.4013,-.3631,8.3491;-4.0155,1.2753,8.4164;-3.6628,2.4132,8.109;-3.6024,.7998,9.3452;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722423404675</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">0.003232874108 0.000515845354 0.032895370904 0.008508275985</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">-0.002596880 -0.000617316 0.000075124 0.000187137 0.000332086 0.000451700 0.000679567 0.000767718 0.001029936 0.001639549 0.002046325 0.002895931 0.003029362 0.004486712 0.005125910 0.005693459 0.006035586 0.006905908 0.007213155 0.008913141 0.010258741 0.012114393 0.013065834 0.013866038 0.015231764 0.019387722 0.021310705 0.024872116 0.026039057 0.032564387 0.032870058 0.033612084 0.034105311 0.034581700 0.036799816 0.044791068 0.045095015 0.046996389 0.047856816 0.049613122 0.050325125 0.051095834 0.052163661 0.052508619 0.053674919 0.054208893 0.056929146 0.057559832 0.059786705 0.069006195 0.070246283 0.070762660 0.071579278 0.072704501 0.074753441 0.076861643 0.078607144 0.081466208 0.083041144 0.088318009 0.092497657 0.096703207 0.098099744 0.099891865 0.108390334 0.110825209 0.113333453 0.113754394 0.116805399 0.131558621 0.134015528 0.136772120 0.137890383 0.140621476 0.145960350 0.149935939 0.157261380 0.169781199 0.170849354 0.173722366 0.175679135 0.180413623 0.192801747 0.203097344 0.210585123 0.213924148 0.220420284 0.235998596 0.250225526 0.254479569 0.306180252 0.317315159 0.349162587 0.380551047 0.414613812 0.451186319 0.496681493 0.507828786 0.566295647 0.597241544 0.617814561 0.627948142 0.676110091 0.729071576 0.742251707 0.746287657 0.753411428 0.765369813 0.770317074 0.777338885 0.784644159 0.784841136 0.785339315 0.803083100 0.805429367 0.814373184 0.822050683 0.835442684 0.844720886 0.850014497 0.860205276 0.870054432 0.889594524 0.897218805 0.899630743 0.902526551 0.910763369 0.912077966 0.924744568 0.975216170 1.375937842 1.451435420</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="-1.40075003" y3="-0.99706318" z3="3.31758153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42960522" y3="-1.11160103" z3="3.70212472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75161195" y3="-1.66551999" z3="3.91191482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36464381" y3="-1.33968271" z3="2.26619495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93741253" y3="0.45377209" z3="3.43510987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5540738" y3="1.08437699" z3="2.76514681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10332002" y3="0.54059806" z3="3.06348361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00920173" y3="1.04628367" z3="4.84826058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53745995" y3="2.0474612" z3="4.81472127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38994785" y3="0.43985368" z3="5.53761177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42796928" y3="1.18466316" z3="5.42867425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.1244989" y3="1.48985874" z3="4.62620601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.43633669" y3="1.98301906" z3="6.19265781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01014073" y3="-0.07904978" z3="6.07735192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94770466" y3="-1.63397929" z3="8.06862928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84317221" y3="-2.03676375" z3="7.56057899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.2234316" y3="-1.47814543" z3="9.13549647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83993298" y3="-2.70173349" z3="8.02326783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18735319" y3="-3.62104437" z3="8.54107159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96388943" y3="-2.33532242" z3="8.59493413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41477554" y3="-3.05386768" z3="6.59825341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97162087" y3="-2.15387807" z3="6.13641557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.31901435" y3="-3.26623583" z3="6.00025254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.43567103" y3="-4.22424792" z3="6.47931005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.26016921" y3="-4.43186366" z3="5.40653719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.89965298" y3="-5.1400162" z3="6.89628316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9116909" y3="-3.98940849" z3="7.16285605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38569434" y3="-3.0651144" z3="6.78473899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79858837" y3="-3.87808602" z3="8.25544942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60995585" y3="-4.82719896" z3="6.98202684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86056782" y3="-0.74956139" z3="5.44465778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60615928" y3="-0.33129648" z3="7.40382923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.7420149" y3="0.22509135" z3="7.78965221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72446001" y3="2.81058487" z3="7.71804935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90505837" y3="2.62873755" z3="6.64256574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80658749" y3="3.41318002" z3="7.79853964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57885915" y3="3.3884509" z3="8.11680163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54583425" y3="1.48457138" z3="8.45775325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45163212" y3="1.677113" z3="9.54531941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45863652" y3="0.86973926" z3="8.33385024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33407347" y3="0.67196682" z3="7.97191538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35139807" y3="0.5931076" z3="6.87192021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39940733" y3="-0.35763301" z3="8.35531596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01402016" y3="1.2797218" z3="8.42520634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66600312" y3="2.41888635" z3="8.11744625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.59846573" y3="0.80773224" z3="9.35192417">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4008,-.9971,3.3176;-2.4296,-1.1116,3.7021;-.7516,-1.6655,3.9119;-1.3646,-1.3397,2.2662;-.9374,.4538,3.4351;-1.5541,1.0844,2.7651;.1033,.5406,3.0635;-1.0092,1.0463,4.8483;-.5375,2.0475,4.8147;-.3899,.4399,5.5376;-2.428,1.1847,5.4287;-3.1245,1.4899,4.6262;-2.4363,1.983,6.1927;-3.0101,-.079,6.0774;-2.9477,-1.634,8.0686;-3.8432,-2.0368,7.5606;-3.2234,-1.4781,9.1355;-1.8399,-2.7017,8.0233;-2.1874,-3.621,8.5411;-.9639,-2.3353,8.5949;-1.4148,-3.0539,6.5983;-.9716,-2.1539,6.1364;-2.319,-3.2662,6.0003;-.4357,-4.2242,6.4793;-.2602,-4.4319,5.4065;-.8997,-5.14,6.8963;.9117,-3.9894,7.1629;1.3857,-3.0651,6.7847;.7986,-3.8781,8.2554;1.61,-4.8272,6.982;-3.8606,-.7496,5.4447;-2.6062,-.3313,7.4038;-1.742,.2251,7.7897;-6.7245,2.8106,7.718;-6.9051,2.6287,6.6426;-5.8066,3.4132,7.7985;-7.5789,3.3885,8.1168;-6.5458,1.4846,8.4578;-6.4516,1.6771,9.5453;-7.4586,.8697,8.3339;-5.3341,.672,7.9719;-5.3514,.5931,6.8719;-5.3994,-.3576,8.3553;-4.014,1.2797,8.4252;-3.666,2.4189,8.1174;-3.5985,.8077,9.3519;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722425278090</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">0.002985707948 0.000529675883 0.036679928646 0.008509682681</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">-0.002897816 -0.000786097 0.000075118 0.000188838 0.000331910 0.000451777 0.000689328 0.000784436 0.001030662 0.001640367 0.002058383 0.002896499 0.003288632 0.004507558 0.005223337 0.005695177 0.006046559 0.006908174 0.007251819 0.008912694 0.010258812 0.012166700 0.013325845 0.013870506 0.015231640 0.019394776 0.021664400 0.024876243 0.026044876 0.032580542 0.032870371 0.033713880 0.034135642 0.034577152 0.036812764 0.044790991 0.045098290 0.046995696 0.047856466 0.049612986 0.050325036 0.051096668 0.052164445 0.052549169 0.053675819 0.054208193 0.056929669 0.057560269 0.059771709 0.069014795 0.070247593 0.070792123 0.071583776 0.072705279 0.074754311 0.076864449 0.078612962 0.081481048 0.083041884 0.088318943 0.092504281 0.096704130 0.098101603 0.099910552 0.108392538 0.110827674 0.113333261 0.113764056 0.116805637 0.131558854 0.134025778 0.136956827 0.137890236 0.140623495 0.145975982 0.149956695 0.157263503 0.169783721 0.170854544 0.173746657 0.175703167 0.180421380 0.192814822 0.203159661 0.210599189 0.213944979 0.220805741 0.236217007 0.250349612 0.254477797 0.306236035 0.317324770 0.349167823 0.380805423 0.414617772 0.451187841 0.496709873 0.507828004 0.566307657 0.597242594 0.618110112 0.627948980 0.676109957 0.729088372 0.742256760 0.746287479 0.753416329 0.765370565 0.770325739 0.777830520 0.784652271 0.785067968 0.785533999 0.803084132 0.805435140 0.814420725 0.822867324 0.835447198 0.844737369 0.850016181 0.860204754 0.870055727 0.889594655 0.897218505 0.899635855 0.902528218 0.910763552 0.912083023 0.924745045 0.975214823 1.376017233 1.451436059</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="-1.396878" y3="-0.9918761" z3="3.32002783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42500765" y3="-1.10918737" z3="3.70603202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74517907" y3="-1.6601499" z3="3.91221915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36200812" y3="-1.33275375" z3="2.26783063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93609309" y3="0.45969627" z3="3.43908495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55373329" y3="1.08969344" z3="2.76907668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1049504" y3="0.54871047" z3="3.06804215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01039597" y3="1.05114733" z3="4.85292044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.5409781" y3="2.0535198" z3="4.82070053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39033142" y3="0.44579672" z3="5.54266965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43051064" y3="1.18549989" z3="5.43137634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.127383" y3="1.4870219" z3="4.62734625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.4438552" y3="1.98481427" z3="6.19429773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00761839" y3="-0.07973846" z3="6.08123733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94463704" y3="-1.62813637" z3="8.07718438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84271977" y3="-2.03169057" z3="7.57459618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21425856" y3="-1.47211975" z3="9.14553145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83635341" y3="-2.69462477" z3="8.02549225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18046451" y3="-3.61396596" z3="8.54537667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95774958" y3="-2.32746032" z3="8.59223995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41862156" y3="-3.04667611" z3="6.59832393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97190517" y3="-2.148877" z3="6.13560477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.32606898" y3="-3.25285354" z3="6.00323646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.44689277" y3="-4.22271148" z3="6.47469675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27611918" y3="-4.42995161" z3="5.40117834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.91523478" y3="-5.13625424" z3="6.89193034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90409095" y3="-3.99741096" z3="7.1542838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38322208" y3="-3.07583845" z3="6.77559715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79516956" y3="-3.88654994" z3="8.24734354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.5961411" y3="-4.83980071" z3="6.97035833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85271037" y3="-0.75661561" z3="5.448408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60726549" y3="-0.32599602" z3="7.40977684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74403156" y3="0.23405057" z3="7.79519731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71810101" y3="2.79991921" z3="7.70031606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89591484" y3="2.60454749" z3="6.62650951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79976384" y3="3.40435278" z3="7.77640298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57651403" y3="3.38141334" z3="8.09006594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54150829" y3="1.48427632" z3="8.45548248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44314504" y3="1.69006912" z3="9.5394544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45592557" y3="0.87024544" z3="8.34438844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33418892" y3="0.66177873" z3="7.97876334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35495194" y3="0.55642767" z3="6.87622172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39697774" y3="-0.36352612" z3="8.38868209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01298483" y3="1.27696127" z3="8.42214071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66840636" y3="2.4149006" z3="8.10732591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.59415582" y3="0.8103787" z3="9.35291654">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3969,-.9919,3.32;-2.425,-1.1092,3.706;-.7452,-1.6601,3.9122;-1.362,-1.3328,2.2678;-.9361,.4597,3.4391;-1.5537,1.0897,2.7691;.105,.5487,3.068;-1.0104,1.0511,4.8529;-.541,2.0535,4.8207;-.3903,.4458,5.5427;-2.4305,1.1855,5.4314;-3.1274,1.487,4.6273;-2.4439,1.9848,6.1943;-3.0076,-.0797,6.0812;-2.9446,-1.6281,8.0772;-3.8427,-2.0317,7.5746;-3.2143,-1.4721,9.1455;-1.8364,-2.6946,8.0255;-2.1805,-3.614,8.5454;-.9577,-2.3275,8.5922;-1.4186,-3.0467,6.5983;-.9719,-2.1489,6.1356;-2.3261,-3.2529,6.0032;-.4469,-4.2227,6.4747;-.2761,-4.43,5.4012;-.9152,-5.1363,6.8919;.9041,-3.9974,7.1543;1.3832,-3.0758,6.7756;.7952,-3.8865,8.2473;1.5961,-4.8398,6.9704;-3.8527,-.7566,5.4484;-2.6073,-.326,7.4098;-1.744,.2341,7.7952;-6.7181,2.7999,7.7003;-6.8959,2.6045,6.6265;-5.7998,3.4044,7.7764;-7.5765,3.3814,8.0901;-6.5415,1.4843,8.4555;-6.4431,1.6901,9.5395;-7.4559,.8702,8.3444;-5.3342,.6618,7.9788;-5.355,.5564,6.8762;-5.397,-.3635,8.3887;-4.013,1.277,8.4221;-3.6684,2.4149,8.1073;-3.5942,.8104,9.3529;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722426794323</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">0.003003607405 0.000607311400 0.036429416792 0.008518045896</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">-0.003177404 -0.000900588 0.000075173 0.000190298 0.000331742 0.000451836 0.000717933 0.000789827 0.001030526 0.001642166 0.002061812 0.002896637 0.003379230 0.004513698 0.005334629 0.005695074 0.006068449 0.006922326 0.007253422 0.008912888 0.010258843 0.012186555 0.013418511 0.013914337 0.015241358 0.019394979 0.022045755 0.024880642 0.026059237 0.032680252 0.032870647 0.033893909 0.034182393 0.034626248 0.036872627 0.044791114 0.045099174 0.047030757 0.047897579 0.049615013 0.050325369 0.051099358 0.052166670 0.052591989 0.053677085 0.054211681 0.056930321 0.057561864 0.059817289 0.069020642 0.070253958 0.070798316 0.071583398 0.072707912 0.074753582 0.076864071 0.078632159 0.081493861 0.083045049 0.088318993 0.092522501 0.096707618 0.098102387 0.099926378 0.108393801 0.110829245 0.113333209 0.113766399 0.116809917 0.131558886 0.134034185 0.137233206 0.137892226 0.140626829 0.145992760 0.150021949 0.157261367 0.169789784 0.170854892 0.173761415 0.175702439 0.180441784 0.192829435 0.203319492 0.210641040 0.214003264 0.221062646 0.236457365 0.250425257 0.254478419 0.306269400 0.317353626 0.349167875 0.380974748 0.414617703 0.451188219 0.496756429 0.507887623 0.566307737 0.597242651 0.618754143 0.627948783 0.676127389 0.729120381 0.742268201 0.746305010 0.753421787 0.765370803 0.770335595 0.778640637 0.784666433 0.785173813 0.785927240 0.803090631 0.805438500 0.814476443 0.823214456 0.835448009 0.844765206 0.850016544 0.860233834 0.870056351 0.889594573 0.897236044 0.899701575 0.902538215 0.910781213 0.912115443 0.924752774 0.975328939 1.376208752 1.451476380</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="-1.39511092" y3="-0.98611364" z3="3.32365658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.4229894" y3="-1.10474544" z3="3.70853182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74327721" y3="-1.65317458" z3="3.91632037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35871087" y3="-1.32739838" z3="2.27226689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93631006" y3="0.4660882" z3="3.44226087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55486301" y3="1.09509524" z3="2.77246558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10428197" y3="0.55630539" z3="3.07090441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01083121" y3="1.05752095" z3="4.85584715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54355442" y3="2.06079098" z3="4.8231685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38910926" y3="0.45334948" z3="5.54506741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43083755" y3="1.18892011" z3="5.43437991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12782974" y3="1.48685328" z3="4.6301572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44607472" y3="1.98921339" z3="6.19595513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00675051" y3="-0.07571852" z3="6.08625617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.93743313" y3="-1.62587018" z3="8.08166975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.83803786" y3="-2.02784094" z3="7.58248147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20281201" y3="-1.4687485" z3="9.15061471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83222239" y3="-2.69542242" z3="8.0262827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.1767639" y3="-3.61416363" z3="8.54700787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95048821" y3="-2.33097103" z3="8.59003616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42081352" y3="-3.04794792" z3="6.59757656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97238001" y3="-2.15131891" z3="6.13448992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.33099554" y3="-3.2498015" z3="6.00547972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45411466" y3="-4.22726203" z3="6.46988269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28697151" y3="-4.43387381" z3="5.39582505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.92461977" y3="-5.13931115" z3="6.8875476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89875752" y3="-4.0072144" z3="7.14629988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38039097" y3="-3.08771838" z3="6.76623473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79209902" y3="-3.89548839" z3="8.2392726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58704763" y3="-4.85200221" z3="6.96159016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85682504" y3="-0.75011" z3="5.4568478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60053722" y3="-0.32331542" z3="7.41371081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73566021" y3="0.23425438" z3="7.79501713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.723364" y3="2.78804804" z3="7.67520885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90275351" y3="2.57489254" z3="6.60564394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80629467" y3="3.39457533" z3="7.73997357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57839547" y3="3.37531599" z3="8.05732529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54189641" y3="1.48476574" z3="8.4567837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4485058" y3="1.71528013" z3="9.53988742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45361117" y3="0.86438557" z3="8.35263709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32917312" y3="0.65767094" z3="7.99580695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3477003" y3="0.54630932" z3="6.89722684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39366516" y3="-0.36160434" z3="8.40933305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00880406" y3="1.27906185" z3="8.43138999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67362098" y3="2.4200837" z3="8.11154176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58183738" y3="0.8188114" z3="9.36002449">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3951,-.9861,3.3237;-2.423,-1.1047,3.7085;-.7433,-1.6532,3.9163;-1.3587,-1.3274,2.2723;-.9363,.4661,3.4423;-1.5549,1.0951,2.7725;.1043,.5563,3.0709;-1.0108,1.0575,4.8558;-.5436,2.0608,4.8232;-.3891,.4533,5.5451;-2.4308,1.1889,5.4344;-3.1278,1.4869,4.6302;-2.4461,1.9892,6.196;-3.0068,-.0757,6.0863;-2.9374,-1.6259,8.0817;-3.838,-2.0278,7.5825;-3.2028,-1.4687,9.1506;-1.8322,-2.6954,8.0263;-2.1768,-3.6142,8.547;-.9505,-2.331,8.59;-1.4208,-3.0479,6.5976;-.9724,-2.1513,6.1345;-2.331,-3.2498,6.0055;-.4541,-4.2273,6.4699;-.287,-4.4339,5.3958;-.9246,-5.1393,6.8875;.8988,-4.0072,7.1463;1.3804,-3.0877,6.7662;.7921,-3.8955,8.2393;1.587,-4.852,6.9616;-3.8568,-.7501,5.4568;-2.6005,-.3233,7.4137;-1.7357,.2343,7.795;-6.7234,2.788,7.6752;-6.9028,2.5749,6.6056;-5.8063,3.3946,7.74;-7.5784,3.3753,8.0573;-6.5419,1.4848,8.4568;-6.4485,1.7153,9.5399;-7.4536,.8644,8.3526;-5.3292,.6577,7.9958;-5.3477,.5463,6.8972;-5.3937,-.3616,8.4093;-4.0088,1.2791,8.4314;-3.6736,2.4201,8.1115;-3.5818,.8188,9.36;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722424638423</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">0.003441131210 0.000685457302 0.029902243670 0.008515978873</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">-0.003616187 -0.001037341 0.000075230 0.000201786 0.000331638 0.000451952 0.000789314 0.000839977 0.001035041 0.001654978 0.002066460 0.002896662 0.003378693 0.004513313 0.005362007 0.005694843 0.006069721 0.006928798 0.007256270 0.008913790 0.010261705 0.012185973 0.013420243 0.013926066 0.015261930 0.019394605 0.022287777 0.024883700 0.026085529 0.032837743 0.032875237 0.034009512 0.034231202 0.034912645 0.036992815 0.044792741 0.045099215 0.047127473 0.048107088 0.049619862 0.050325158 0.051101325 0.052170678 0.052644401 0.053687567 0.054225090 0.056930713 0.057569025 0.060176452 0.069021332 0.070262094 0.070799586 0.071588677 0.072707738 0.074756097 0.076863765 0.078649484 0.081497000 0.083045554 0.088320467 0.092549530 0.096710596 0.098101504 0.099940212 0.108395461 0.110831771 0.113333025 0.113766523 0.116815358 0.131559041 0.134036689 0.137558245 0.137910592 0.140624535 0.146004002 0.150092918 0.157296618 0.169790594 0.170855325 0.173760919 0.175753673 0.180459650 0.192838893 0.203332961 0.210714256 0.214043615 0.221173977 0.236488829 0.250503659 0.254533727 0.306285287 0.317371900 0.349168331 0.381136446 0.414617775 0.451188632 0.496793836 0.507994199 0.566310515 0.597242908 0.619742026 0.627950727 0.676147155 0.729286041 0.742273632 0.746320737 0.753423366 0.765371017 0.770339010 0.779188806 0.784668994 0.785204812 0.786293526 0.803095480 0.805438456 0.814495651 0.823216501 0.835453048 0.844774302 0.850016612 0.860276707 0.870060797 0.889594604 0.897239180 0.899700625 0.902554011 0.910926120 0.912230601 0.924769672 0.975508395 1.376885967 1.451588611</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="-1.39134154" y3="-0.98058756" z3="3.3260029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42007043" y3="-1.10094735" z3="3.70819124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74054805" y3="-1.64732208" z3="3.92008959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35197555" y3="-1.32126146" z3="2.27439077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93462446" y3="0.47209785" z3="3.44692671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55209205" y3="1.10090426" z3="2.77598288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10684131" y3="0.56400748" z3="3.07864578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.0140888" y3="1.06208729" z3="4.86073986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54980925" y3="2.06683818" z3="4.83006528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39206012" y3="0.45939797" z3="5.55090732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43596082" y3="1.18831661" z3="5.43632715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.1339719" y3="1.48084285" z3="4.63012957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.45653106" y3="1.99073837" z3="6.19586638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00592461" y3="-0.07705223" z3="6.09183721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.93271202" y3="-1.61819725" z3="8.09367831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.83707531" y3="-2.02150592" z3="7.60196446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.19003121" y3="-1.45956615" z3="9.16473883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82722174" y3="-2.68699635" z3="8.03073427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.16885852" y3="-3.60568007" z3="8.55350059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94173567" y3="-2.32276763" z3="8.58906032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42484111" y3="-3.03954312" z3="6.59899593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97192448" y3="-2.14538667" z3="6.13516386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.33954097" y3="-3.23375424" z3="6.01058981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.46674892" y3="-4.22577464" z3="6.46477864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.30559211" y3="-4.4317661" z3="5.38935341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.94243172" y3="-5.13536979" z3="6.88246912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89129591" y3="-4.01710367" z3="7.13635345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37903593" y3="-3.10073479" z3="6.75576947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.7902253" y3="-3.90583954" z3="8.23033501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57234586" y3="-4.86763906" z3="6.94734399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85222449" y3="-0.75814655" z3="5.46477832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60120833" y3="-0.31703537" z3="7.42093557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73663366" y3="0.24473501" z3="7.80021275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71710771" y3="2.77464062" z3="7.66032147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89598561" y3="2.54499029" z3="6.59283082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7996096" y3="3.38259768" z3="7.71643188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57698006" y3="3.36629878" z3="8.03222933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53645139" y3="1.48312449" z3="8.45320737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43471694" y3="1.71706219" z3="9.52829089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44991128" y3="0.86418905" z3="8.36173726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32765293" y3="0.65261617" z3="7.99664821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34727283" y3="0.52562339" z3="6.89857959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39175262" y3="-0.36218468" z3="8.4261893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00597631" y3="1.27637634" z3="8.42789533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66981591" y3="2.41459117" z3="8.10576894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58270106" y3="0.82054247" z3="9.36089907">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3913,-.9806,3.326;-2.4201,-1.1009,3.7082;-.7405,-1.6473,3.9201;-1.352,-1.3213,2.2744;-.9346,.4721,3.4469;-1.5521,1.1009,2.776;.1068,.564,3.0786;-1.0141,1.0621,4.8607;-.5498,2.0668,4.8301;-.3921,.4594,5.5509;-2.436,1.1883,5.4363;-3.134,1.4808,4.6301;-2.4565,1.9907,6.1959;-3.0059,-.0771,6.0918;-2.9327,-1.6182,8.0937;-3.8371,-2.0215,7.602;-3.19,-1.4596,9.1647;-1.8272,-2.687,8.0307;-2.1689,-3.6057,8.5535;-.9417,-2.3228,8.5891;-1.4248,-3.0395,6.599;-.9719,-2.1454,6.1352;-2.3395,-3.2338,6.0106;-.4667,-4.2258,6.4648;-.3056,-4.4318,5.3894;-.9424,-5.1354,6.8825;.8913,-4.0171,7.1364;1.379,-3.1007,6.7558;.7902,-3.9058,8.2303;1.5723,-4.8676,6.9473;-3.8522,-.7581,5.4648;-2.6012,-.317,7.4209;-1.7366,.2447,7.8002;-6.7171,2.7746,7.6603;-6.896,2.545,6.5928;-5.7996,3.3826,7.7164;-7.577,3.3663,8.0322;-6.5365,1.4831,8.4532;-6.4347,1.7171,9.5283;-7.4499,.8642,8.3617;-5.3277,.6526,7.9966;-5.3473,.5256,6.8986;-5.3918,-.3622,8.4262;-4.006,1.2764,8.4279;-3.6698,2.4146,8.1058;-3.5827,.8205,9.3609;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722420561703</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">0.004466589600 0.000728838731 0.031547271454 0.008509518925</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">-0.003966236 -0.001318452 0.000075241 0.000207467 0.000331603 0.000455354 0.000788863 0.000886879 0.001034228 0.001677317 0.002095538 0.002896828 0.003407896 0.004524272 0.005360006 0.005697164 0.006083369 0.006934166 0.007292623 0.008914491 0.010262779 0.012201452 0.013440186 0.013930336 0.015264001 0.019394373 0.022317704 0.024885175 0.026091847 0.032868222 0.032965595 0.034028712 0.034227266 0.035415621 0.037175237 0.044795880 0.045099412 0.047219182 0.048584915 0.049623732 0.050325095 0.051103288 0.052176363 0.052673331 0.053709103 0.054243899 0.056932473 0.057583234 0.060612596 0.069019989 0.070263312 0.070886081 0.071636714 0.072711210 0.074778663 0.076863401 0.078663385 0.081498487 0.083045340 0.088331881 0.092592110 0.096710606 0.098109844 0.099951661 0.108401253 0.110836717 0.113333095 0.113767355 0.116820089 0.131560169 0.134036704 0.137725286 0.137977699 0.140633353 0.146013730 0.150141289 0.157441985 0.169792101 0.170856049 0.173808998 0.175989039 0.180482704 0.192845897 0.203360848 0.210747695 0.214042022 0.221176845 0.236490976 0.250749103 0.254651333 0.306288672 0.317376013 0.349176255 0.381130909 0.414618600 0.451190222 0.496890813 0.508141252 0.566310994 0.597247191 0.620863863 0.627965132 0.676148845 0.729678122 0.742273305 0.746321416 0.753424017 0.765371888 0.770339274 0.779627417 0.784672693 0.785213086 0.786494445 0.803095370 0.805440780 0.814495408 0.823411286 0.835455306 0.844821460 0.850017606 0.860301221 0.870064303 0.889594569 0.897240725 0.899699474 0.902558240 0.911084816 0.912357166 0.924792709 0.975583936 1.378234203 1.451655775</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="-1.38779031" y3="-0.97558545" z3="3.32949505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41566425" y3="-1.09828753" z3="3.7151206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73311704" y3="-1.64181302" z3="3.92101033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35145996" y3="-1.31508788" z3="2.27667982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93340944" y3="0.47779586" z3="3.45064149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55175035" y3="1.10561852" z3="2.7794344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10818758" y3="0.57144703" z3="3.08262073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01485687" y3="1.06756526" z3="4.86455491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.55327498" y3="2.07354529" z3="4.83409101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39159602" y3="0.46649577" z3="5.55503024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43752679" y3="1.18987856" z3="5.43913316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.13603701" y3="1.47860155" z3="4.63227804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.46179151" y3="1.99297571" z3="6.19784859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00321467" y3="-0.07614624" z3="6.09633143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.92532271" y3="-1.61492384" z3="8.09998981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.83231402" y3="-2.01796524" z3="7.61350872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.17666472" y3="-1.45538516" z3="9.1719089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82189123" y3="-2.68554973" z3="8.03162474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.16261293" y3="-3.603702" z3="8.55587807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93338618" y3="-2.32309313" z3="8.5859242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42684903" y3="-3.03853144" z3="6.5981158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.972049" y3="-2.14595249" z3="6.13340514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34419742" y3="-3.22780167" z3="6.01314355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.4747975" y3="-4.22846571" z3="6.45872361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31747676" y3="-4.43235975" z3="5.38264138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.95327192" y3="-5.13672642" z3="6.87557279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88516171" y3="-4.02761347" z3="7.12705485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37544707" y3="-3.11266922" z3="6.74728458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.78706605" y3="-3.91881425" z3="8.22120674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56205748" y3="-4.87998761" z3="6.93467326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8473337" y3="-0.76061143" z3="5.47146768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59751736" y3="-0.31297989" z3="7.42597444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.7325238" y3="0.24920811" z3="7.80202983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72057332" y3="2.76534022" z3="7.63656248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90010594" y3="2.52673495" z3="6.57455299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80326253" y3="3.37189562" z3="7.68657761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57535387" y3="3.35998136" z3="8.00527687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53811587" y3="1.48424281" z3="8.45076632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44478435" y3="1.74652835" z3="9.52782685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44957716" y3="0.86134027" z3="8.36492306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32503161" y3="0.64549565" z3="8.01240764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34361118" y3="0.50026706" z3="6.91485447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38783879" y3="-0.36333156" z3="8.45773657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00379214" y3="1.27821611" z3="8.43316654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6784828" y3="2.42014486" z3="8.10244231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57166166" y3="0.83052142" z3="9.36639665">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3878,-.9756,3.3295;-2.4157,-1.0983,3.7151;-.7331,-1.6418,3.921;-1.3515,-1.3151,2.2767;-.9334,.4778,3.4506;-1.5518,1.1056,2.7794;.1082,.5714,3.0826;-1.0149,1.0676,4.8646;-.5533,2.0735,4.8341;-.3916,.4665,5.555;-2.4375,1.1899,5.4391;-3.136,1.4786,4.6323;-2.4618,1.993,6.1978;-3.0032,-.0761,6.0963;-2.9253,-1.6149,8.1;-3.8323,-2.018,7.6135;-3.1767,-1.4554,9.1719;-1.8219,-2.6855,8.0316;-2.1626,-3.6037,8.5559;-.9334,-2.3231,8.5859;-1.4268,-3.0385,6.5981;-.972,-2.146,6.1334;-2.3442,-3.2278,6.0131;-.4748,-4.2285,6.4587;-.3175,-4.4324,5.3826;-.9533,-5.1367,6.8756;.8852,-4.0276,7.1271;1.3754,-3.1127,6.7473;.7871,-3.9188,8.2212;1.5621,-4.88,6.9347;-3.8473,-.7606,5.4715;-2.5975,-.313,7.426;-1.7325,.2492,7.802;-6.7206,2.7653,7.6366;-6.9001,2.5267,6.5746;-5.8033,3.3719,7.6866;-7.5754,3.36,8.0053;-6.5381,1.4842,8.4508;-6.4448,1.7465,9.5278;-7.4496,.8613,8.3649;-5.325,.6455,8.0124;-5.3436,.5003,6.9149;-5.3878,-.3633,8.4577;-4.0038,1.2782,8.4332;-3.6785,2.4201,8.1024;-3.5717,.8305,9.3664;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722409316949</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">0.004937342617 0.000846472803 0.045673214060 0.008512564146</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">-0.004088702 -0.001992344 0.000075978 0.000209139 0.000332697 0.000455164 0.000788886 0.000935815 0.001050541 0.001678127 0.002091389 0.002898762 0.003493425 0.004537383 0.005380344 0.005711409 0.006180098 0.006960370 0.007392835 0.008914756 0.010263326 0.012267775 0.013596238 0.014041960 0.015272692 0.019394283 0.022369104 0.024886043 0.026092022 0.032868597 0.033048674 0.034026984 0.034250478 0.035911001 0.037439245 0.044798607 0.045102230 0.047267765 0.049368177 0.049642936 0.050325029 0.051107847 0.052177748 0.052682171 0.053714428 0.054242980 0.056933052 0.057587987 0.060802303 0.069023238 0.070265533 0.071042114 0.071721566 0.072729413 0.074815466 0.076863046 0.078666099 0.081497173 0.083047710 0.088349335 0.092624482 0.096711725 0.098158675 0.099954161 0.108405568 0.110839088 0.113332800 0.113769934 0.116821345 0.131560340 0.134040074 0.137749006 0.138000235 0.140643573 0.146016491 0.150150327 0.157741910 0.169814677 0.170856724 0.173970077 0.176516961 0.180490433 0.192849071 0.203391736 0.210744185 0.214085422 0.221188641 0.236507917 0.251094786 0.254738382 0.306289476 0.317376109 0.349202560 0.381340084 0.414620983 0.451201946 0.497204656 0.508373297 0.566331188 0.597257888 0.621533853 0.627976435 0.676154364 0.730321597 0.742277527 0.746333590 0.753424311 0.765373383 0.770339247 0.779931762 0.784688728 0.785213064 0.786500264 0.803099082 0.805444135 0.814540943 0.824493618 0.835455631 0.844956338 0.850017971 0.860303497 0.870064874 0.889594485 0.897250909 0.899705456 0.902558846 0.911246623 0.912533484 0.924797410 0.975584215 1.379869179 1.451688098</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="-1.38363696" y3="-0.97072381" z3="3.33263049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41225952" y3="-1.09584093" z3="3.71224874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73150605" y3="-1.63543735" z3="3.92699896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34069984" y3="-1.31022864" z3="2.28136975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93253166" y3="0.48348228" z3="3.45529672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.551037" y3="1.11035614" z3="2.78335268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10941134" y3="0.57918249" z3="3.08891361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01728119" y3="1.07222262" z3="4.86945746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.55768248" y3="2.07913341" z3="4.84044028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39359327" y3="0.47197539" z3="5.56034033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.44134109" y3="1.19115368" z3="5.44100879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.138945" y3="1.47558522" z3="4.63204616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.4701323" y3="1.99567829" z3="6.19799456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00603637" y3="-0.07422086" z3="6.10027442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.92239773" y3="-1.61172236" z3="8.10543304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.83174529" y3="-2.01484831" z3="7.62343501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16841115" y3="-1.45242196" z3="9.17857925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.81903983" y3="-2.68186569" z3="8.03183046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.15754275" y3="-3.6000788" z3="8.55739539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92801302" y3="-2.31965473" z3="8.58222945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43002374" y3="-3.03488228" z3="6.59680721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97339995" y3="-2.14388828" z3="6.13082058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34984672" y3="-3.22095301" z3="6.01486282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.48300263" y3="-4.22817591" z3="6.45383877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.32833548" y3="-4.43080979" z3="5.377155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.96459956" y3="-5.13519334" z3="6.86999604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87880165" y3="-4.03413924" z3="7.12029073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37280916" y3="-3.12065763" z3="6.74126276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.7827509" y3="-3.92672263" z3="8.21479452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.55136373" y3="-4.88946633" z3="6.92528058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85421326" y3="-0.75762268" z3="5.47784225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59771602" y3="-0.30977097" z3="7.43024714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73110194" y3="0.25208337" z3="7.80317336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7168812" y3="2.75278782" z3="7.6181305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89462474" y3="2.48106174" z3="6.55543879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80100736" y3="3.36545268" z3="7.65380739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57881209" y3="3.35915649" z3="7.96729163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53154988" y3="1.48657863" z3="8.45789706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42903553" y3="1.75566401" z3="9.52529084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44383642" y3="0.86207684" z3="8.38643355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32330347" y3="0.64287668" z3="8.02345747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3452435" y3="0.49083551" z3="6.93041594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38915624" y3="-0.3601677" z3="8.47608433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99928561" y3="1.27556309" z3="8.43484714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6745344" y3="2.41487801" z3="8.10176041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56576336" y3="0.83216505" z3="9.36938587">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3836,-.9707,3.3326;-2.4123,-1.0958,3.7122;-.7315,-1.6354,3.927;-1.3407,-1.3102,2.2814;-.9325,.4835,3.4553;-1.551,1.1104,2.7834;.1094,.5792,3.0889;-1.0173,1.0722,4.8695;-.5577,2.0791,4.8404;-.3936,.472,5.5603;-2.4413,1.1912,5.441;-3.1389,1.4756,4.632;-2.4701,1.9957,6.198;-3.006,-.0742,6.1003;-2.9224,-1.6117,8.1054;-3.8317,-2.0148,7.6234;-3.1684,-1.4524,9.1786;-1.819,-2.6819,8.0318;-2.1575,-3.6001,8.5574;-.928,-2.3197,8.5822;-1.43,-3.0349,6.5968;-.9734,-2.1439,6.1308;-2.3498,-3.221,6.0149;-.483,-4.2282,6.4538;-.3283,-4.4308,5.3772;-.9646,-5.1352,6.87;.8788,-4.0341,7.1203;1.3728,-3.1207,6.7413;.7828,-3.9267,8.2148;1.5514,-4.8895,6.9253;-3.8542,-.7576,5.4778;-2.5977,-.3098,7.4302;-1.7311,.2521,7.8032;-6.7169,2.7528,7.6181;-6.8946,2.4811,6.5554;-5.801,3.3655,7.6538;-7.5788,3.3592,7.9673;-6.5315,1.4866,8.4579;-6.429,1.7557,9.5253;-7.4438,.8621,8.3864;-5.3233,.6429,8.0235;-5.3452,.4908,6.9304;-5.3892,-.3602,8.4761;-3.9993,1.2756,8.4348;-3.6745,2.4149,8.1018;-3.5658,.8322,9.3694;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722379049196</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">0.006199592619 0.001088955739 0.029931380758 0.008512327724</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">-0.004171400 -0.003319512 0.000075898 0.000223591 0.000333749 0.000456555 0.000788959 0.001019668 0.001202042 0.001728046 0.002140725 0.002903507 0.003487738 0.004537314 0.005388904 0.005721762 0.006251656 0.007063524 0.007514722 0.008936780 0.010263167 0.012350532 0.013842344 0.014342950 0.015370808 0.019393832 0.022957687 0.024885950 0.026135707 0.032868463 0.033102366 0.034033886 0.034314819 0.036360337 0.038038847 0.044800183 0.045110378 0.047294004 0.049609555 0.050316674 0.050948849 0.051332588 0.052179102 0.052690252 0.053716070 0.054251627 0.056933551 0.057587866 0.060778913 0.069025054 0.070268676 0.071088684 0.071752988 0.072742822 0.074823255 0.076864818 0.078666649 0.081501998 0.083055488 0.088360519 0.092648933 0.096720247 0.098331852 0.099957835 0.108408494 0.110839445 0.113332966 0.113767897 0.116821361 0.131561091 0.134040182 0.137750774 0.138004278 0.140648130 0.146018324 0.150157886 0.157997144 0.169849227 0.170862215 0.174143937 0.177357201 0.180498323 0.192851398 0.203996685 0.210916980 0.214196749 0.221253705 0.236509649 0.251051449 0.254732825 0.306295040 0.317380517 0.349237510 0.383035314 0.414648009 0.451221128 0.498099300 0.509005484 0.566375592 0.597275094 0.621845650 0.627983228 0.676163835 0.730990096 0.742285238 0.746353209 0.753424381 0.765373905 0.770339197 0.780803396 0.784705266 0.785227312 0.786529056 0.803103321 0.805448417 0.814661221 0.827135118 0.835455867 0.844973410 0.850018268 0.860303824 0.870065533 0.889596295 0.897251492 0.899838727 0.902558862 0.911311344 0.912636099 0.924797440 0.975611886 1.381079316 1.451688435</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="-1.38244814" y3="-0.96587121" z3="3.33935742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41103753" y3="-1.09184469" z3="3.72138136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.72795985" y3="-1.62913238" z3="3.93371228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34151684" y3="-1.30676814" z3="2.28737459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93324052" y3="0.48914386" z3="3.46032383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55222303" y3="1.11437765" z3="2.78762227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10851563" y3="0.58599987" z3="3.09448197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01940023" y3="1.07912742" z3="4.87355833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.56183069" y3="2.08690651" z3="4.84348009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39490787" y3="0.48080278" z3="5.56512809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.4435429" y3="1.19546054" z3="5.44522544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.14223193" y3="1.47728609" z3="4.63640014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.47343886" y3="2.00083264" z3="6.20126492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00435579" y3="-0.0704715" z3="6.1066296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.91404871" y3="-1.60714159" z3="8.11252601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.82737438" y3="-2.00912237" z3="7.63661364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15324001" y3="-1.44588147" z3="9.18710504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.81355185" y3="-2.68037787" z3="8.03360568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.15172283" y3="-3.59742493" z3="8.56156293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91832392" y3="-2.32020742" z3="8.57905898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43317085" y3="-3.03544038" z3="6.59642534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.9754313" y3="-2.14618004" z3="6.12826972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.35706981" y3="-3.2178601" z3="6.0191321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.49155442" y3="-4.23283377" z3="6.44833642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.34196769" y3="-4.43518009" z3="5.37058466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.97574963" y3="-5.13814502" z3="6.86521686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87414802" y3="-4.04577678" z3="7.10998946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37117571" y3="-3.13414545" z3="6.73041994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.78279498" y3="-3.93904087" z3="8.20522998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.54211795" y3="-4.90413934" z3="6.91123672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8531922" y3="-0.75468154" z3="5.48780643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59082435" y3="-0.30623743" z3="7.43412489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.72407832" y3="0.25678412" z3="7.80484132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72048129" y3="2.7393427" z3="7.59483777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.9034801" y3="2.47246292" z3="6.54423894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80481718" y3="3.35025389" z3="7.62387601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57650664" y3="3.33974386" z3="7.94695795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53299416" y3="1.48659974" z3="8.44491054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43349407" y3="1.77856263" z3="9.51117314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44320118" y3="0.85921561" z3="8.38415447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31824064" y3="0.63965532" z3="8.03047773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33409892" y3="0.46442835" z3="6.93572355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3803742" y3="-0.35789217" z3="8.5036416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99743748" y3="1.28148765" z3="8.44131377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67856015" y3="2.42240146" z3="8.10423921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55960062" y3="0.84137717" z3="9.37431711">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3824,-.9659,3.3394;-2.411,-1.0918,3.7214;-.728,-1.6291,3.9337;-1.3415,-1.3068,2.2874;-.9332,.4891,3.4603;-1.5522,1.1144,2.7876;.1085,.586,3.0945;-1.0194,1.0791,4.8736;-.5618,2.0869,4.8435;-.3949,.4808,5.5651;-2.4435,1.1955,5.4452;-3.1422,1.4773,4.6364;-2.4734,2.0008,6.2013;-3.0044,-.0705,6.1066;-2.914,-1.6071,8.1125;-3.8274,-2.0091,7.6366;-3.1532,-1.4459,9.1871;-1.8136,-2.6804,8.0336;-2.1517,-3.5974,8.5616;-.9183,-2.3202,8.5791;-1.4332,-3.0354,6.5964;-.9754,-2.1462,6.1283;-2.3571,-3.2179,6.0191;-.4916,-4.2328,6.4483;-.342,-4.4352,5.3706;-.9757,-5.1381,6.8652;.8741,-4.0458,7.11;1.3712,-3.1341,6.7304;.7828,-3.939,8.2052;1.5421,-4.9041,6.9112;-3.8532,-.7547,5.4878;-2.5908,-.3062,7.4341;-1.7241,.2568,7.8048;-6.7205,2.7393,7.5948;-6.9035,2.4725,6.5442;-5.8048,3.3503,7.6239;-7.5765,3.3397,7.947;-6.533,1.4866,8.4449;-6.4335,1.7786,9.5112;-7.4432,.8592,8.3842;-5.3182,.6397,8.0305;-5.3341,.4644,6.9357;-5.3804,-.3579,8.5036;-3.9974,1.2815,8.4413;-3.6786,2.4224,8.1042;-3.5596,.8414,9.3743;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722374890003</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">0.007585313417 0.001107792582 0.042496757799 0.008514376434</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">-0.004843877 -0.002566413 0.000076723 0.000227209 0.000333859 0.000456594 0.000790818 0.001020505 0.001284604 0.001730707 0.002151627 0.002905064 0.003512323 0.004539742 0.005391611 0.005726216 0.006251425 0.007101843 0.007537235 0.008955211 0.010263895 0.012388060 0.013977024 0.014702475 0.015613312 0.019398114 0.023776613 0.024903615 0.026328330 0.032868303 0.033094552 0.034044179 0.034429951 0.036536862 0.038715239 0.044804645 0.045113474 0.047310152 0.049609732 0.050317203 0.051061840 0.052166411 0.052304169 0.052685285 0.053762272 0.054328946 0.056933822 0.057588316 0.060965232 0.069025911 0.070269792 0.071111099 0.071759954 0.072742048 0.074850722 0.076874909 0.078666180 0.081515804 0.083063792 0.088366254 0.092667014 0.096726422 0.098558787 0.099979909 0.108410080 0.110839632 0.113335680 0.113797783 0.116826374 0.131564536 0.134039672 0.137795056 0.138106324 0.140744658 0.146021910 0.150173149 0.158207074 0.169872347 0.170866538 0.174267621 0.178383243 0.180508534 0.192852878 0.204644709 0.211173828 0.214254016 0.221350719 0.236509659 0.251257022 0.254821953 0.306308747 0.317380341 0.349246503 0.385932545 0.414708938 0.451227545 0.499282073 0.510265768 0.566399417 0.597288029 0.621857629 0.627983820 0.676166614 0.731818934 0.742286724 0.746356959 0.753424295 0.765374012 0.770339715 0.781339187 0.784707800 0.785255514 0.786854987 0.803103256 0.805448427 0.814740677 0.832013619 0.835460966 0.844978583 0.850019399 0.860320731 0.870066139 0.889599224 0.897282571 0.900260092 0.902562549 0.911311485 0.912666139 0.924798474 0.975620965 1.381489260 1.451735159</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="-1.37837145" y3="-0.96097437" z3="3.34223551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40777104" y3="-1.08852892" z3="3.72041858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7253653" y3="-1.62408252" z3="3.93810385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33353741" y3="-1.30110103" z3="2.29059004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93064892" y3="0.49432891" z3="3.46533697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54822394" y3="1.11936002" z3="2.79095917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11233656" y3="0.59209121" z3="3.10259937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.02221264" y3="1.08358421" z3="4.87874266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.56748075" y3="2.09268959" z3="4.85069965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39805596" y3="0.48674899" z3="5.57204399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.44870845" y3="1.195085" z3="5.445272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.14657038" y3="1.47253712" z3="4.63370038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.48584453" y3="2.00113227" z3="6.20050737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00590603" y3="-0.07117466" z3="6.10792579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.91380258" y3="-1.60145581" z3="8.11909896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.82806171" y3="-2.0053105" z3="7.64745838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14894277" y3="-1.43959246" z3="9.19406694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8119898" y3="-2.67221991" z3="8.03584923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.14614212" y3="-3.58936963" z3="8.56613121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91532022" y3="-2.3100285" z3="8.57687986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43796823" y3="-3.02724815" z3="6.5971058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97761741" y3="-2.13970834" z3="6.12815765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36428664" y3="-3.20464592" z3="6.02243527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.50258333" y3="-4.22901072" z3="6.4448326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.35692603" y3="-4.43063642" z3="5.36652237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.99027013" y3="-5.1324728" z3="6.86183038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86549467" y3="-4.04957515" z3="7.10316815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36615298" y3="-3.14007471" z3="6.72312112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.7771859" y3="-3.94360945" z3="8.19858661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.52871748" y3="-4.91086749" z3="6.90213603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85325157" y3="-0.75935569" z3="5.49096962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59551293" y3="-0.30001144" z3="7.43907595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.72589434" y3="0.26228965" z3="7.80528791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7102585" y3="2.72620431" z3="7.58012756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88924478" y3="2.42996616" z3="6.52621317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79322149" y3="3.33590585" z3="7.60034264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56898172" y3="3.33788155" z3="7.91978643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52358287" y3="1.4833355" z3="8.45235193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42289978" y3="1.7918335" z3="9.5145673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.43632283" y3="0.85865556" z3="8.39948496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31516865" y3="0.62780529" z3="8.03970903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33675095" y3="0.45296662" z3="6.95122056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38353373" y3="-0.36393682" z3="8.51124044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98970151" y3="1.26990433" z3="8.4353091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67778199" y3="2.41263205" z3="8.09150072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.54914099" y3="0.83850992" z3="9.37418505">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3784,-.961,3.3422;-2.4078,-1.0885,3.7204;-.7254,-1.6241,3.9381;-1.3335,-1.3011,2.2906;-.9306,.4943,3.4653;-1.5482,1.1194,2.791;.1123,.5921,3.1026;-1.0222,1.0836,4.8787;-.5675,2.0927,4.8507;-.3981,.4867,5.572;-2.4487,1.1951,5.4453;-3.1466,1.4725,4.6337;-2.4858,2.0011,6.2005;-3.0059,-.0712,6.1079;-2.9138,-1.6015,8.1191;-3.8281,-2.0053,7.6475;-3.1489,-1.4396,9.1941;-1.812,-2.6722,8.0358;-2.1461,-3.5894,8.5661;-.9153,-2.31,8.5769;-1.438,-3.0272,6.5971;-.9776,-2.1397,6.1282;-2.3643,-3.2046,6.0224;-.5026,-4.229,6.4448;-.3569,-4.4306,5.3665;-.9903,-5.1325,6.8618;.8655,-4.0496,7.1032;1.3662,-3.1401,6.7231;.7772,-3.9436,8.1986;1.5287,-4.9109,6.9021;-3.8533,-.7594,5.491;-2.5955,-.3,7.4391;-1.7259,.2623,7.8053;-6.7103,2.7262,7.5801;-6.8892,2.43,6.5262;-5.7932,3.3359,7.6003;-7.569,3.3379,7.9198;-6.5236,1.4833,8.4524;-6.4229,1.7918,9.5146;-7.4363,.8587,8.3995;-5.3152,.6278,8.0397;-5.3368,.453,6.9512;-5.3835,-.3639,8.5112;-3.9897,1.2699,8.4353;-3.6778,2.4126,8.0915;-3.5491,.8385,9.3742;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722380271563</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">0.005329640676 0.000990918957 0.045304079645 0.008512045124</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">-0.005435119 -0.002108741 0.000078365 0.000232082 0.000333830 0.000456964 0.000790253 0.001023849 0.001279574 0.001736580 0.002156481 0.002906612 0.003503660 0.004542226 0.005391275 0.005728095 0.006251365 0.007100051 0.007545722 0.008953605 0.010264279 0.012401294 0.014025279 0.014917798 0.015934982 0.019415583 0.024252511 0.024967194 0.026765491 0.032868169 0.033311679 0.034063919 0.034886168 0.036591210 0.038883229 0.044819881 0.045113414 0.047322949 0.049610098 0.050317548 0.051058540 0.052128644 0.052206197 0.052743468 0.053786794 0.054393656 0.056935011 0.057596792 0.061122947 0.069067861 0.070283837 0.071280054 0.071875322 0.072765282 0.075000498 0.076886049 0.078667524 0.081512957 0.083063501 0.088377165 0.092686858 0.096725936 0.098656000 0.099981410 0.108414108 0.110840556 0.113338033 0.113882989 0.116831832 0.131564310 0.134052102 0.137844728 0.138351203 0.140787085 0.146023117 0.150181992 0.158301563 0.169875017 0.170866457 0.174291790 0.178618169 0.180513410 0.192854357 0.204679070 0.211217581 0.214273988 0.221426771 0.236507227 0.251659479 0.254916939 0.306340859 0.317383722 0.349250026 0.388070254 0.414772554 0.451227711 0.499708214 0.510976824 0.566401761 0.597291353 0.623913775 0.627986642 0.676167605 0.732073588 0.742287027 0.746357016 0.753424321 0.765375039 0.770340236 0.781490923 0.784708058 0.785255999 0.787263915 0.803103477 0.805449718 0.814743778 0.834282156 0.835493462 0.845006715 0.850022626 0.860337873 0.870066562 0.889613236 0.897322155 0.900777498 0.902564052 0.911492893 0.913068835 0.924803155 0.975625955 1.381496719 1.452001196</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="-1.37617765" y3="-0.95579575" z3="3.34713384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.4056633" y3="-1.08400178" z3="3.72537549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.72259841" y3="-1.61840596" z3="3.94307491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33141099" y3="-1.29615374" z3="2.29541026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.9294844" y3="0.49976281" z3="3.47007932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54629185" y3="1.12407343" z3="2.79440787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11391622" y3="0.59784464" z3="3.1089377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.02377546" y3="1.08954659" z3="4.88301659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.57158588" y3="2.09972464" z3="4.85473892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39862584" y3="0.49475684" z3="5.57721352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.45135544" y3="1.19810842" z3="5.44752411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.14831496" y3="1.47155756" z3="4.63447129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.49186021" y3="2.00500347" z3="6.20160948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00720401" y3="-0.06741107" z3="6.11217846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.91036849" y3="-1.59826477" z3="8.12302675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.82673532" y3="-2.00142498" z3="7.65487883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14074473" y3="-1.43680804" z3="9.19903548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.81000851" y3="-2.67048712" z3="8.035175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.14348722" y3="-3.58694984" z3="8.56696245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9102925" y3="-2.31000547" z3="8.57261435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44217882" y3="-3.0272243" z3="6.59540504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98141083" y3="-2.14117969" z3="6.12425943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37070421" y3="-3.20273079" z3="6.02443371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.51031042" y3="-4.23065564" z3="6.44041005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.36794051" y3="-4.43191805" z3="5.36178305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.99859325" y3="-5.13304612" z3="6.85845521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85929099" y3="-4.05443118" z3="7.0950072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36032358" y3="-3.14589305" z3="6.71397732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.77406935" y3="-3.94914478" z3="8.19062625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.52007871" y3="-4.916652" z3="6.89177883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85523388" y3="-0.75570394" z3="5.49813649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59568814" y3="-0.29501641" z3="7.44395809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.72206887" y3="0.26334777" z3="7.80510217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7085178" y3="2.71459826" z3="7.55837265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88938425" y3="2.40584583" z3="6.5122932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79228233" y3="3.32591564" z3="7.56837078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56735514" y3="3.33282745" z3="7.88639455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52098907" y3="1.4871592" z3="8.44908787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.41657619" y3="1.80194635" z3="9.50280973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.43286812" y3="0.85931272" z3="8.40714588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31135977" y3="0.625092" z3="8.05192598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33377256" y3="0.41744318" z3="6.96082654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37585144" y3="-0.36064015" z3="8.55654452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98364432" y3="1.26996402" z3="8.43946422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67375732" y3="2.4121772" z3="8.09554244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.54517524" y3="0.84439283" z3="9.37891245">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3762,-.9558,3.3471;-2.4057,-1.084,3.7254;-.7226,-1.6184,3.9431;-1.3314,-1.2962,2.2954;-.9295,.4998,3.4701;-1.5463,1.1241,2.7944;.1139,.5978,3.1089;-1.0238,1.0895,4.883;-.5716,2.0997,4.8547;-.3986,.4948,5.5772;-2.4514,1.1981,5.4475;-3.1483,1.4716,4.6345;-2.4919,2.005,6.2016;-3.0072,-.0674,6.1122;-2.9104,-1.5983,8.123;-3.8267,-2.0014,7.6549;-3.1407,-1.4368,9.199;-1.81,-2.6705,8.0352;-2.1435,-3.5869,8.567;-.9103,-2.31,8.5726;-1.4422,-3.0272,6.5954;-.9814,-2.1412,6.1243;-2.3707,-3.2027,6.0244;-.5103,-4.2307,6.4404;-.3679,-4.4319,5.3618;-.9986,-5.133,6.8585;.8593,-4.0544,7.095;1.3603,-3.1459,6.714;.7741,-3.9491,8.1906;1.5201,-4.9167,6.8918;-3.8552,-.7557,5.4981;-2.5957,-.295,7.444;-1.7221,.2633,7.8051;-6.7085,2.7146,7.5584;-6.8894,2.4058,6.5123;-5.7923,3.3259,7.5684;-7.5674,3.3328,7.8864;-6.521,1.4872,8.4491;-6.4166,1.8019,9.5028;-7.4329,.8593,8.4071;-5.3114,.6251,8.0519;-5.3338,.4174,6.9608;-5.3759,-.3606,8.5565;-3.9836,1.27,8.4395;-3.6738,2.4122,8.0955;-3.5452,.8444,9.3789;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722357239069</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">0.008008262425 0.001183056557 0.031390991202 0.008512647137</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">-0.005536528 -0.003263563 0.000078876 0.000233400 0.000334714 0.000458802 0.000795523 0.001030677 0.001366375 0.001744069 0.002187667 0.002909360 0.003687760 0.004551508 0.005396286 0.005730752 0.006254612 0.007109240 0.007563753 0.008952999 0.010272901 0.012399303 0.014027006 0.014993689 0.016136268 0.019415507 0.024464973 0.025031393 0.027151024 0.032868043 0.033472610 0.034080897 0.036010096 0.036716323 0.038863613 0.044821727 0.045115121 0.047322895 0.049611073 0.050322558 0.051069978 0.052173817 0.052580957 0.053741750 0.054115939 0.054587328 0.056939696 0.057623209 0.061213927 0.069094461 0.070290181 0.071344820 0.071931714 0.072775386 0.075154653 0.076889362 0.078666015 0.081521824 0.083068536 0.088399735 0.092705371 0.096727754 0.098660330 0.099982790 0.108414983 0.110841514 0.113337700 0.113911545 0.116833348 0.131566437 0.134101763 0.137866834 0.138631794 0.140803686 0.146023780 0.150187466 0.158378800 0.169879164 0.170866507 0.174299093 0.178631385 0.180512955 0.192854226 0.205014733 0.211229638 0.214278086 0.221596949 0.236529286 0.251601144 0.254903300 0.306377389 0.317385089 0.349252700 0.389042315 0.414810699 0.451228614 0.499815385 0.511146331 0.566402169 0.597291957 0.627944411 0.628863029 0.676169745 0.732069773 0.742288952 0.746357257 0.753424427 0.765376814 0.770340629 0.783679869 0.784709813 0.785277343 0.788094594 0.803103460 0.805455559 0.814748953 0.834951357 0.835559422 0.845006196 0.850027580 0.860362260 0.870066477 0.889623545 0.897332613 0.900775602 0.902564270 0.911668773 0.914040937 0.924802868 0.975627836 1.381636904 1.452177026</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="-1.37678991" y3="-0.95125856" z3="3.3537105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40510384" y3="-1.08062776" z3="3.7339341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.72103153" y3="-1.61235444" z3="3.94882442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33353459" y3="-1.29249737" z3="2.30255813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93150604" y3="0.50496598" z3="3.47381738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55063216" y3="1.12775909" z3="2.79859795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11112318" y3="0.60375175" z3="3.11012719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.02324781" y3="1.09639043" z3="4.88632061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.57240435" y3="2.10714222" z3="4.85571336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.395935" y3="0.50310025" z3="5.57991773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.44955749" y3="1.20341157" z3="5.45388238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.14880516" y3="1.47688844" z3="4.64253605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.48930615" y3="2.01018219" z3="6.20788624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00297916" y3="-0.06314986" z3="6.11907738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.90286778" y3="-1.59528753" z3="8.12849246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.82324273" y3="-1.9952968" z3="7.66475186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.1277418" y3="-1.43296946" z3="9.20582154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.80669025" y3="-2.67162513" z3="8.03570918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.14145161" y3="-3.58644421" z3="8.56952199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90314108" y3="-2.31404273" z3="8.56883605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44654895" y3="-3.03105931" z3="6.59443453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98649616" y3="-2.14665172" z3="6.11943381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37860533" y3="-3.2059037" z3="6.02834917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.51757417" y3="-4.23687086" z3="6.43669634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.38086671" y3="-4.44053446" z3="5.35745325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.00600331" y3="-5.13764091" z3="6.85855205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85660478" y3="-4.06298821" z3="7.08423382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35828014" y3="-3.15571968" z3="6.7002686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.77778635" y3="-3.9566683" z3="8.1806233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.51434473" y3="-4.92741332" z3="6.87744817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85524605" y3="-0.74920365" z3="5.50709311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58595374" y3="-0.29419602" z3="7.44717337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.7143575" y3="0.26742841" z3="7.81024879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71193183" y3="2.70007114" z3="7.53511062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89315521" y3="2.37622206" z3="6.49347574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79718726" y3="3.31381504" z3="7.53697979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57154958" y3="3.31784025" z3="7.85616249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52145337" y3="1.48512582" z3="8.44419913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42537494" y3="1.8285065" z3="9.49757143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.43098584" y3="0.85547895" z3="8.40757065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30726906" y3="0.62235147" z3="8.06418103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32387332" y3="0.41936124" z3="6.98145789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37362566" y3="-0.35579465" z3="8.56082515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98375985" y3="1.2759162" z3="8.45047126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68144818" y3="2.41927113" z3="8.10124532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.53287355" y3="0.85167471" z3="9.38659299">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3768,-.9513,3.3537;-2.4051,-1.0806,3.7339;-.721,-1.6124,3.9488;-1.3335,-1.2925,2.3026;-.9315,.505,3.4738;-1.5506,1.1278,2.7986;.1111,.6038,3.1101;-1.0232,1.0964,4.8863;-.5724,2.1071,4.8557;-.3959,.5031,5.5799;-2.4496,1.2034,5.4539;-3.1488,1.4769,4.6425;-2.4893,2.0102,6.2079;-3.003,-.0631,6.1191;-2.9029,-1.5953,8.1285;-3.8232,-1.9953,7.6648;-3.1277,-1.433,9.2058;-1.8067,-2.6716,8.0357;-2.1415,-3.5864,8.5695;-.9031,-2.314,8.5688;-1.4465,-3.0311,6.5944;-.9865,-2.1467,6.1194;-2.3786,-3.2059,6.0283;-.5176,-4.2369,6.4367;-.3809,-4.4405,5.3575;-1.006,-5.1376,6.8586;.8566,-4.063,7.0842;1.3583,-3.1557,6.7003;.7778,-3.9567,8.1806;1.5143,-4.9274,6.8774;-3.8552,-.7492,5.5071;-2.586,-.2942,7.4472;-1.7144,.2674,7.8102;-6.7119,2.7001,7.5351;-6.8932,2.3762,6.4935;-5.7972,3.3138,7.537;-7.5715,3.3178,7.8562;-6.5215,1.4851,8.4442;-6.4254,1.8285,9.4976;-7.431,.8555,8.4076;-5.3073,.6224,8.0642;-5.3239,.4194,6.9815;-5.3736,-.3558,8.5608;-3.9838,1.2759,8.4505;-3.6814,2.4193,8.1012;-3.5329,.8517,9.3866;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722354400143</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">0.006966853243 0.001128260161 0.034106069171 0.008523343325</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">-0.007633609 -0.001425255 0.000077800 0.000241384 0.000334879 0.000458890 0.000794078 0.001030713 0.001363323 0.001747468 0.002190247 0.002909097 0.003798850 0.004563312 0.005413084 0.005743268 0.006260732 0.007111455 0.007584085 0.008955828 0.010297164 0.012433213 0.014031078 0.014991835 0.016148078 0.019421140 0.024583179 0.025077765 0.027325798 0.032868578 0.033466495 0.034085491 0.036366344 0.037087697 0.038888138 0.044823238 0.045114918 0.047324675 0.049614201 0.050324803 0.051077968 0.052173709 0.052626364 0.053773138 0.054381165 0.056214664 0.056952992 0.057628808 0.061937070 0.069104484 0.070289527 0.071346066 0.071943077 0.072774248 0.075315407 0.076889115 0.078697312 0.081640975 0.083125120 0.088427210 0.092712967 0.096728710 0.098659890 0.099982765 0.108414508 0.110841913 0.113337366 0.113919754 0.116836268 0.131566241 0.134135491 0.137877958 0.138869648 0.140879981 0.146031703 0.150264892 0.158378256 0.169880164 0.170866744 0.174298201 0.178630269 0.180512026 0.192855154 0.205356462 0.211249140 0.214288294 0.221850694 0.236618743 0.251582469 0.254897258 0.306436800 0.317385885 0.349253072 0.390240612 0.414882360 0.451246930 0.499916880 0.511295682 0.566402584 0.597291975 0.627969525 0.633531424 0.676175589 0.732080879 0.742290501 0.746357583 0.753426368 0.765377671 0.770345897 0.784705517 0.785049199 0.785568305 0.790614075 0.803114900 0.805459633 0.814760396 0.835348331 0.835920437 0.845003204 0.850038948 0.860382262 0.870066626 0.889639474 0.897376706 0.900804038 0.902573291 0.911763162 0.915586875 0.924807026 0.975669991 1.381817949 1.452223665</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="-1.37404543" y3="-0.94585214" z3="3.35336049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40284282" y3="-1.07615786" z3="3.73258702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.71899069" y3="-1.60807351" z3="3.9479211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32998585" y3="-1.28519098" z3="2.3013431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92952093" y3="0.51026503" z3="3.4773644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5481386" y3="1.13437101" z3="2.80294325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11342015" y3="0.61045031" z3="3.11536552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.02358412" y3="1.09816225" z3="4.89125094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.57328038" y3="2.10923989" z3="4.86410694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39667198" y3="0.50359219" z3="5.58416163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.45115701" y3="1.20336642" z3="5.45677803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.14994141" y3="1.4750552" z3="4.6441881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.49366479" y3="2.01045274" z3="6.21112914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00315043" y3="-0.06305492" z3="6.12241751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.90384009" y3="-1.59035776" z3="8.13639923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.82468322" y3="-1.99169916" z3="7.67580134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12546463" y3="-1.42819727" z3="9.21393842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.80673386" y3="-2.66473912" z3="8.03964178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.13757741" y3="-3.57990924" z3="8.57541251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90157272" y3="-2.30570137" z3="8.56855756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45310972" y3="-3.0236495" z3="6.59666439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.99175235" y3="-2.14025356" z3="6.12120276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3879004" y3="-3.19394569" z3="6.03359636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.52884362" y3="-4.23274133" z3="6.43436699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.39882736" y3="-4.43775267" z3="5.35450072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.01797708" y3="-5.13151578" z3="6.85969239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84909514" y3="-4.06231415" z3="7.07447043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35201804" y3="-3.15767633" z3="6.68566014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.7755915" y3="-3.95298885" z3="8.17073089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.50293894" y3="-4.92914475" z3="6.8669818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85113702" y3="-0.7537891" z3="5.51056497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59107379" y3="-0.28773654" z3="7.45496708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.71696443" y3="0.27166207" z3="7.81420167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70172104" y3="2.68614974" z3="7.51728836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88123234" y3="2.34898273" z3="6.48069809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78422069" y3="3.29539603" z3="7.51151361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.55912463" y3="3.31066619" z3="7.83050576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51507769" y3="1.48544705" z3="8.44292338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.41113048" y3="1.83654353" z3="9.48835119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.42721029" y3="0.85594229" z3="8.4215604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3059236" y3="0.61397693" z3="8.06988053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32485531" y3="0.38525517" z3="6.98538723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37579829" y3="-0.35858173" z3="8.59199086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.977938" y3="1.26657777" z3="8.44554797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6781743" y3="2.41027337" z3="8.0931117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.53219379" y3="0.84965162" z3="9.38686061">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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 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:-1.374,-.9459,3.3534;-2.4028,-1.0762,3.7326;-.719,-1.6081,3.9479;-1.33,-1.2852,2.3013;-.9295,.5103,3.4774;-1.5481,1.1344,2.8029;.1134,.6105,3.1154;-1.0236,1.0982,4.8913;-.5733,2.1092,4.8641;-.3967,.5036,5.5842;-2.4512,1.2034,5.4568;-3.1499,1.4751,4.6442;-2.4937,2.0105,6.2111;-3.0032,-.0631,6.1224;-2.9038,-1.5904,8.1364;-3.8247,-1.9917,7.6758;-3.1255,-1.4282,9.2139;-1.8067,-2.6647,8.0396;-2.1376,-3.5799,8.5754;-.9016,-2.3057,8.5686;-1.4531,-3.0236,6.5967;-.9918,-2.1403,6.1212;-2.3879,-3.1939,6.0336;-.5288,-4.2327,6.4344;-.3988,-4.4378,5.3545;-1.018,-5.1315,6.8597;.8491,-4.0623,7.0745;1.352,-3.1577,6.6857;.7756,-3.953,8.1707;1.5029,-4.9291,6.867;-3.8511,-.7538,5.5106;-2.5911,-.2877,7.455;-1.717,.2717,7.8142;-6.7017,2.6861,7.5173;-6.8812,2.349,6.4807;-5.7842,3.2954,7.5115;-7.5591,3.3107,7.8305;-6.5151,1.4854,8.4429;-6.4111,1.8365,9.4884;-7.4272,.8559,8.4216;-5.3059,.614,8.0699;-5.3249,.3853,6.9854;-5.3758,-.3586,8.592;-3.9779,1.2666,8.4455;-3.6782,2.4103,8.0931;-3.5322,.8497,9.3869;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722376264897</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">0.003008717950 0.000521066849 0.031922459512 0.008489256162</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">-0.008477884 -0.000545612 0.000079588 0.000241903 0.000336766 0.000460242 0.000792336 0.001045583 0.001360776 0.001747291 0.002190181 0.002917726 0.003783372 0.004566480 0.005429181 0.005744279 0.006262073 0.007117924 0.007596206 0.008964924 0.010305111 0.012466864 0.014027753 0.014992282 0.016150117 0.019436750 0.024656751 0.025112899 0.027443882 0.032870817 0.033485670 0.034085188 0.036364991 0.037221952 0.038901669 0.044828354 0.045115049 0.047327237 0.049616323 0.050324986 0.051081763 0.052174743 0.052642234 0.053775319 0.054389129 0.056314740 0.056957069 0.057632648 0.062321567 0.069102333 0.070295046 0.071345881 0.071942551 0.072774069 0.075419136 0.076890880 0.078771649 0.081898656 0.083297039 0.088462589 0.092721737 0.096728648 0.098659735 0.099983915 0.108414968 0.110842072 0.113337326 0.113919445 0.116841055 0.131569187 0.134134745 0.137877882 0.138946874 0.140884064 0.146030430 0.150309733 0.158377853 0.169879508 0.170866665 0.174297422 0.178742279 0.180511705 0.192862574 0.205438549 0.211247131 0.214293871 0.221878675 0.236727047 0.251585809 0.254895150 0.306447845 0.317400381 0.349267893 0.390785431 0.414931441 0.451256993 0.500015372 0.511524011 0.566402872 0.597292068 0.627969459 0.634242659 0.676187359 0.732103261 0.742296342 0.746362987 0.753430688 0.765377643 0.770353290 0.784706742 0.785118529 0.785640483 0.791908896 0.803134315 0.805460234 0.814762293 0.835421259 0.836581001 0.845034932 0.850049497 0.860417725 0.870066586 0.889651487 0.897389502 0.900864947 0.902574885 0.911798311 0.915901665 0.924806888 0.975704551 1.381840865 1.452223819</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="-1.37706242" y3="-0.95154681" z3="3.34934312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40566155" y3="-1.08040182" z3="3.72942523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.72217575" y3="-1.61452592" z3="3.94336773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33414612" y3="-1.29090757" z3="2.29733593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93052555" y3="0.50402098" z3="3.47271624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54915156" y3="1.12888071" z3="2.79901695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11210032" y3="0.60276698" z3="3.109297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.02177241" y3="1.09235384" z3="4.8865894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.56905798" y3="2.10233043" z3="4.85867296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39562757" y3="0.49635492" z3="5.57894412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.44823309" y3="1.20109904" z3="5.45398388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.14692934" y3="1.47606773" z3="4.64259361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.48705567" y3="2.00741878" z3="6.20892987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00317808" y3="-0.06505348" z3="6.118206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.90704887" y3="-1.59528509" z3="8.12960775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.82582097" y3="-1.99659974" z3="7.66454058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13367424" y3="-1.4334563" z3="9.20633481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.80911006" y3="-2.66949737" z3="8.03782338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.14211281" y3="-3.58497634" z3="8.57167581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9066101" y3="-2.31009123" z3="8.57118754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44818455" y3="-3.02787821" z3="6.59655571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98869639" y3="-2.14285569" z3="6.12226068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37981389" y3="-3.20281648" z3="6.0299967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.51822755" y3="-4.23278111" z3="6.43865669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.38310794" y3="-4.43766201" z3="5.35943323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.00494048" y3="-5.1334232" z3="6.86264163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85644405" y3="-4.0560026" z3="7.08369354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35665444" y3="-3.14938437" z3="6.69633564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.77865728" y3="-3.94669589" z3="8.17974337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.51477667" y3="-4.91996754" z3="6.87872715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85181836" y3="-0.75340592" z3="5.50426808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59116098" y3="-0.293077" z3="7.44938376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.71880453" y3="0.26696947" z3="7.81196055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70666243" y3="2.70151474" z3="7.53907568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88587168" y3="2.38057985" z3="6.49680382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79007621" y3="3.31197303" z3="7.54343607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5652824" y3="3.3209495" z3="7.86076074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51999238" y3="1.48537854" z3="8.444652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.41935665" y3="1.81993924" z3="9.49631366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.43149092" y3="0.85724245" z3="8.40948898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30914066" y3="0.62064448" z3="8.05988057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32765801" y3="0.41067056" z3="6.97380362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37698772" y3="-0.35886472" z3="8.56454382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9831104" y3="1.27019418" z3="8.44491643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67836587" y3="2.41327227" z3="8.09693769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.53889742" y3="0.84699091" z3="9.38402652">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3771,-.9515,3.3493;-2.4057,-1.0804,3.7294;-.7222,-1.6145,3.9434;-1.3341,-1.2909,2.2973;-.9305,.504,3.4727;-1.5492,1.1289,2.799;.1121,.6028,3.1093;-1.0218,1.0924,4.8866;-.5691,2.1023,4.8587;-.3956,.4964,5.5789;-2.4482,1.2011,5.454;-3.1469,1.4761,4.6426;-2.4871,2.0074,6.2089;-3.0032,-.0651,6.1182;-2.907,-1.5953,8.1296;-3.8258,-1.9966,7.6645;-3.1337,-1.4335,9.2063;-1.8091,-2.6695,8.0378;-2.1421,-3.585,8.5717;-.9066,-2.3101,8.5712;-1.4482,-3.0279,6.5966;-.9887,-2.1429,6.1223;-2.3798,-3.2028,6.03;-.5182,-4.2328,6.4387;-.3831,-4.4377,5.3594;-1.0049,-5.1334,6.8626;.8564,-4.056,7.0837;1.3567,-3.1494,6.6963;.7787,-3.9467,8.1797;1.5148,-4.92,6.8787;-3.8518,-.7534,5.5043;-2.5912,-.2931,7.4494;-1.7188,.267,7.812;-6.7067,2.7015,7.5391;-6.8859,2.3806,6.4968;-5.7901,3.312,7.5434;-7.5653,3.3209,7.8608;-6.52,1.4854,8.4447;-6.4194,1.8199,9.4963;-7.4315,.8572,8.4095;-5.3091,.6206,8.0599;-5.3277,.4107,6.9738;-5.377,-.3589,8.5645;-3.9831,1.2702,8.4449;-3.6784,2.4133,8.0969;-3.5389,.847,9.384;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722401303484</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">0.000398708767 0.000093274223 0.023736039160 0.008506505205</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">-0.009463251 -0.000225999 -0.000063806 0.000170347 0.000342689 0.000466880 0.000767824 0.001052915 0.001487670 0.001817887 0.002268147 0.002913605 0.003707263 0.004558314 0.005430026 0.005735305 0.006258793 0.007119965 0.007621914 0.008974213 0.010303357 0.012479784 0.014012726 0.014988962 0.016152979 0.019452343 0.024691174 0.025133693 0.027519508 0.032871951 0.033477937 0.034083446 0.036323464 0.037234819 0.038870002 0.044832152 0.045114521 0.047327004 0.049613486 0.050325872 0.051083249 0.052174543 0.052643033 0.053775592 0.054391465 0.056171858 0.056964556 0.057623885 0.062578018 0.069096682 0.070299651 0.071349278 0.071951841 0.072773762 0.075554332 0.076898341 0.078836828 0.082049329 0.083408927 0.088497101 0.092740564 0.096728785 0.098667717 0.099987857 0.108415634 0.110842449 0.113339839 0.113922010 0.116843630 0.131569982 0.134140806 0.137876338 0.139002307 0.140924932 0.146029839 0.150317799 0.158378736 0.169879862 0.170866480 0.174299516 0.178779767 0.180514138 0.192873740 0.205505409 0.211247407 0.214311186 0.221876415 0.236791316 0.251665343 0.254923636 0.306448329 0.317412414 0.349273096 0.391083790 0.414957986 0.451259000 0.500073987 0.511652235 0.566403112 0.597292302 0.627970532 0.634672940 0.676195935 0.732123415 0.742302146 0.746365719 0.753432010 0.765377728 0.770355931 0.784706952 0.785141595 0.785674176 0.792562544 0.803142209 0.805461189 0.814762257 0.835434489 0.836902312 0.845079149 0.850056214 0.860506157 0.870079279 0.889657022 0.897421723 0.900900593 0.902637813 0.911830992 0.916049840 0.924808204 0.975717360 1.381873522 1.452224728</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="-1.38430936" y3="-0.95670716" z3="3.34189905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41306407" y3="-1.08049347" z3="3.72332329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73222897" y3="-1.62545262" z3="3.93256478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34503989" y3="-1.29290271" z3="2.28856399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92921523" y3="0.49591106" z3="3.4696939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54507239" y3="1.12659526" z3="2.7991353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11337014" y3="0.58971569" z3="3.10517538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01470525" y3="1.08049082" z3="4.88550307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.55418167" y3="2.08708962" z3="4.86044908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39238116" y3="0.47742327" z3="5.57512218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43953718" y3="1.19875443" z3="5.45543843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.13750977" y3="1.48231385" z3="4.64618656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.47049217" y3="2.00310634" z3="6.21298822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00271799" y3="-0.06594943" z3="6.1157983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.91571332" y3="-1.60189999" z3="8.12283415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.83183692" y3="-2.00163372" z3="7.65114817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14901197" y3="-1.44208971" z3="9.19846463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.81727311" y3="-2.6761727" z3="8.03608088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.15280019" y3="-3.59261077" z3="8.56656302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91819698" y3="-2.31702229" z3="8.57508134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44793688" y3="-3.03232224" z3="6.596776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.99430418" y3="-2.14385252" z3="6.1234677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37572779" y3="-3.21548954" z3="6.02711434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.50733089" y3="-4.22898525" z3="6.44335017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.37011503" y3="-4.43591174" z3="5.36497197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.98544765" y3="-5.13262037" z3="6.87039243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86544885" y3="-4.03740009" z3="7.08751933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35723034" y3="-3.12815192" z3="6.69607631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.78718693" y3="-3.9243143" z3="8.18311418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.53116637" y3="-4.8962315" z3="6.8860921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85249708" y3="-0.74953784" z3="5.49767851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5941616" y3="-0.29916635" z3="7.44661653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.72237857" y3="0.25856254" z3="7.81398924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71006862" y3="2.71334284" z3="7.5519026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89050043" y3="2.40061872" z3="6.50589046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79369936" y3="3.32557339" z3="7.56126896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56836021" y3="3.33037743" z3="7.87963085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52231302" y3="1.48752094" z3="8.44805633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.41963294" y3="1.81493281" z3="9.50375092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.43404912" y3="0.85874658" z3="8.40902468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31276024" y3="0.62467549" z3="8.05435943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3317424" y3="0.42349314" z3="6.96592452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38029045" y3="-0.35956621" z3="8.55123671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9871303" y3="1.27111293" z3="8.44494266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67779573" y3="2.41347016" z3="8.09992152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.54484134" y3="0.84311336" z3="9.38280609">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3843,-.9567,3.3419;-2.4131,-1.0805,3.7233;-.7322,-1.6255,3.9326;-1.345,-1.2929,2.2886;-.9292,.4959,3.4697;-1.5451,1.1266,2.7991;.1134,.5897,3.1052;-1.0147,1.0805,4.8855;-.5542,2.0871,4.8604;-.3924,.4774,5.5751;-2.4395,1.1988,5.4554;-3.1375,1.4823,4.6462;-2.4705,2.0031,6.213;-3.0027,-.0659,6.1158;-2.9157,-1.6019,8.1228;-3.8318,-2.0016,7.6511;-3.149,-1.4421,9.1985;-1.8173,-2.6762,8.0361;-2.1528,-3.5926,8.5666;-.9182,-2.317,8.5751;-1.4479,-3.0323,6.5968;-.9943,-2.1439,6.1235;-2.3757,-3.2155,6.0271;-.5073,-4.229,6.4434;-.3701,-4.4359,5.365;-.9854,-5.1326,6.8704;.8654,-4.0374,7.0875;1.3572,-3.1282,6.6961;.7872,-3.9243,8.1831;1.5312,-4.8962,6.8861;-3.8525,-.7495,5.4977;-2.5942,-.2992,7.4466;-1.7224,.2586,7.814;-6.7101,2.7133,7.5519;-6.8905,2.4006,6.5059;-5.7937,3.3256,7.5613;-7.5684,3.3304,7.8796;-6.5223,1.4875,8.4481;-6.4196,1.8149,9.5038;-7.434,.8587,8.409;-5.3128,.6247,8.0544;-5.3317,.4235,6.9659;-5.3803,-.3596,8.5512;-3.9871,1.2711,8.4449;-3.6778,2.4135,8.0999;-3.5448,.8431,9.3828;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722405804381</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">0.001733815619 0.000371933054 0.028903861687 0.008509383039</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">-0.009938296 -0.000703040 -0.000040029 0.000182062 0.000347631 0.000470376 0.000775394 0.001063171 0.001495777 0.001972481 0.002510414 0.002948405 0.003821731 0.004579598 0.005430218 0.005741070 0.006259086 0.007137831 0.007657471 0.008978720 0.010303152 0.012480185 0.014025854 0.014989616 0.016139641 0.019459396 0.024687643 0.025128525 0.027499848 0.032872711 0.033480011 0.034083169 0.036311065 0.037171640 0.038891894 0.044832294 0.045114871 0.047329047 0.049614159 0.050325614 0.051083345 0.052173519 0.052646245 0.053775408 0.054397011 0.056135957 0.056944835 0.057619281 0.062877655 0.069113922 0.070305619 0.071356725 0.072034703 0.072792899 0.075622570 0.076907645 0.078834506 0.082042055 0.083407261 0.088490891 0.092731519 0.096729410 0.098680832 0.099990483 0.108416295 0.110841943 0.113340964 0.113925143 0.116843903 0.131572337 0.134133729 0.137879501 0.139012134 0.140923645 0.146042083 0.150328367 0.158366510 0.169879025 0.170868682 0.174299659 0.178860930 0.180515722 0.192875737 0.205440313 0.211272792 0.214310714 0.221877441 0.236800198 0.251900260 0.255015005 0.306448407 0.317412623 0.349274645 0.391332001 0.414978978 0.451259966 0.500072053 0.511661954 0.566404076 0.597292873 0.627970522 0.634912888 0.676196867 0.732191041 0.742307388 0.746369417 0.753432466 0.765378059 0.770356195 0.784706857 0.785140459 0.785687074 0.792530581 0.803142428 0.805461453 0.814763747 0.835434438 0.836889209 0.845220049 0.850055672 0.860511711 0.870084094 0.889659442 0.897441616 0.900914789 0.902658564 0.911829282 0.916218934 0.924813629 0.975717170 1.381878069 1.452237171</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="-1.39318194" y3="-0.95998172" z3="3.33781016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42208182" y3="-1.07868513" z3="3.71998317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7450037" y3="-1.63565594" z3="3.92481869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35725158" y3="-1.29183162" z3="2.2832698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92790112" y3="0.48910155" z3="3.47058104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54043756" y3="1.12647883" z3="2.80327544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11476827" y3="0.57733916" z3="3.10464429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00739746" y3="1.06894858" z3="4.88865733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53914091" y3="2.07206929" z3="4.86648768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38896609" y3="0.45881313" z3="5.57555146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43080745" y3="1.19566685" z3="5.45993085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12654471" y3="1.48417867" z3="4.65138447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.45678764" y3="1.9987849" z3="6.21811026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00118992" y3="-0.06625395" z3="6.11915552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.92164053" y3="-1.60291261" z3="8.12650444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.83698321" y3="-2.00241016" z3="7.65260752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15681704" y3="-1.44431937" z3="9.20221647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82218885" y3="-2.67610724" z3="8.03963249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.15592876" y3="-3.5918943" z3="8.57260513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92204655" y3="-2.31455697" z3="8.57635114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45530086" y3="-3.03476314" z3="6.59941935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.01017957" y3="-2.14428324" z3="6.12126967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38443779" y3="-3.22790586" z3="6.03393051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.5049792" y3="-4.22448395" z3="6.4459634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.37397684" y3="-4.43692012" z3="5.36762303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.97200564" y3="-5.12994421" z3="6.88206309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87139264" y3="-4.01601957" z3="7.07874218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35203553" y3="-3.10505577" z3="6.67697844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80030029" y3="-3.89541044" z3="8.17412734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.54346865" y3="-4.87062406" z3="6.87855384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85050673" y3="-0.74789766" z3="5.49868023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59856583" y3="-0.29911672" z3="7.45275332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.72513223" y3="0.25521155" z3="7.82103165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70304472" y3="2.71662897" z3="7.55882964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87605348" y3="2.41590155" z3="6.51071569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78512909" y3="3.3227226" z3="7.5790249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56357522" y3="3.33324508" z3="7.88479787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5257943" y3="1.48522662" z3="8.44138781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43188776" y3="1.79647441" z3="9.49806772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.43919558" y3="0.86484513" z3="8.38709316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31394889" y3="0.623478" z3="8.04797157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3304389" y3="0.43157215" z3="6.9603905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38482566" y3="-0.36235481" z3="8.53629848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98754046" y3="1.26582859" z3="8.44348959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67600896" y3="2.40879129" z3="8.10018879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55110964" y3="0.83853784" z3="9.38491914">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3932,-.96,3.3378;-2.4221,-1.0787,3.72;-.745,-1.6357,3.9248;-1.3573,-1.2918,2.2833;-.9279,.4891,3.4706;-1.5404,1.1265,2.8033;.1148,.5773,3.1046;-1.0074,1.0689,4.8887;-.5391,2.0721,4.8665;-.389,.4588,5.5756;-2.4308,1.1957,5.4599;-3.1265,1.4842,4.6514;-2.4568,1.9988,6.2181;-3.0012,-.0663,6.1192;-2.9216,-1.6029,8.1265;-3.837,-2.0024,7.6526;-3.1568,-1.4443,9.2022;-1.8222,-2.6761,8.0396;-2.1559,-3.5919,8.5726;-.922,-2.3146,8.5764;-1.4553,-3.0348,6.5994;-1.0102,-2.1443,6.1213;-2.3844,-3.2279,6.0339;-.505,-4.2245,6.446;-.374,-4.4369,5.3676;-.972,-5.1299,6.8821;.8714,-4.016,7.0787;1.352,-3.1051,6.677;.8003,-3.8954,8.1741;1.5435,-4.8706,6.8786;-3.8505,-.7479,5.4987;-2.5986,-.2991,7.4528;-1.7251,.2552,7.821;-6.703,2.7166,7.5588;-6.8761,2.4159,6.5107;-5.7851,3.3227,7.579;-7.5636,3.3332,7.8848;-6.5258,1.4852,8.4414;-6.4319,1.7965,9.4981;-7.4392,.8648,8.3871;-5.3139,.6235,8.048;-5.3304,.4316,6.9604;-5.3848,-.3624,8.5363;-3.9875,1.2658,8.4435;-3.676,2.4088,8.1002;-3.5511,.8385,9.3849;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722395741481</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">0.004095531888 0.000663681696 0.026995318877 0.008511937832</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">-0.009989402 -0.001476827 -0.000014315 0.000190526 0.000375980 0.000470379 0.000777365 0.001067784 0.001529762 0.001989755 0.002747269 0.003051042 0.004224427 0.004678886 0.005430257 0.005749686 0.006259259 0.007169668 0.007764768 0.009001039 0.010303207 0.012480465 0.014043876 0.014996072 0.016142503 0.019459309 0.024688756 0.025136207 0.027519439 0.032873086 0.033480797 0.034086441 0.036355784 0.037386549 0.038935658 0.044834412 0.045114868 0.047330920 0.049616967 0.050326523 0.051089535 0.052177034 0.052679094 0.053792800 0.054472411 0.056137713 0.056943188 0.057620770 0.063014622 0.069113862 0.070308158 0.071386627 0.072205607 0.072846766 0.075710768 0.076913736 0.078844404 0.082079633 0.083537182 0.088519678 0.092737491 0.096732587 0.098746856 0.100016060 0.108423006 0.110846863 0.113340878 0.113959144 0.116845549 0.131575590 0.134133638 0.137881856 0.139012790 0.140986754 0.146043496 0.150331316 0.158371516 0.169878857 0.170867922 0.174302515 0.179249626 0.180531497 0.192878103 0.205850850 0.211481174 0.214310597 0.221878473 0.236820105 0.252443538 0.255406482 0.306447759 0.317413288 0.349277771 0.391466465 0.414989847 0.451260482 0.500074198 0.511663056 0.566412935 0.597292867 0.627973665 0.635049213 0.676213147 0.732820688 0.742340699 0.746396594 0.753447043 0.765377894 0.770362285 0.784707856 0.785150427 0.785747389 0.792745316 0.803143410 0.805462856 0.814765791 0.835446192 0.837075106 0.846408884 0.850055461 0.860516798 0.870083908 0.889664864 0.897441508 0.900983009 0.902658962 0.911835761 0.916279007 0.924817132 0.975732310 1.381879375 1.452260096</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="-1.39940318" y3="-0.96412543" z3="3.33591142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42834806" y3="-1.07837329" z3="3.7202251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75330365" y3="-1.64392708" z3="3.92070516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36722854" y3="-1.29412627" z3="2.28045379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92706321" y3="0.48232059" z3="3.47045587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53704309" y3="1.12388819" z3="2.80471256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11573676" y3="0.5662821" z3="3.10396139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00235398" y3="1.06008399" z3="4.88947454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.52852536" y3="2.06049206" z3="4.86852769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38677457" y3="0.44540917" z3="5.57493416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42435626" y3="1.19422502" z3="5.46341831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12036552" y3="1.49169365" z3="4.65714499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.4429996" y3="1.99463645" z3="6.22540578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00115199" y3="-0.06752983" z3="6.11777597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.92918874" y3="-1.61103261" z3="8.11998312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8414344" y3="-2.00969124" z3="7.64024579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.17063488" y3="-1.45468271" z3="9.19432179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82871235" y3="-2.68334176" z3="8.03783513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.16164324" y3="-3.59847064" z3="8.57222992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93112361" y3="-2.31854895" z3="8.57547956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45828941" y3="-3.04433894" z3="6.59989252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.02407171" y3="-2.15079923" z3="6.11761191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38483856" y3="-3.25105515" z3="6.03567147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.49484008" y3="-4.22391616" z3="6.45067388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.3645198" y3="-4.44045658" z3="5.37334114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.94992369" y3="-5.13259009" z3="6.89272721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88086793" y3="-3.99621366" z3="7.07759385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34924595" y3="-3.08157435" z3="6.66966934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.81230618" y3="-3.87118657" z3="8.17239593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56245343" y3="-4.84362874" z3="6.87937942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85106013" y3="-0.74424894" z3="5.49302693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6016323" y3="-0.30653031" z3="7.45028943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.72904783" y3="0.24636413" z3="7.82387577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70593365" y3="2.73013984" z3="7.56543392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.8814031" y3="2.4335877" z3="6.51374855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78761315" y3="3.33972824" z3="7.58977252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56223711" y3="3.34283191" z3="7.90049218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52529499" y3="1.48927623" z3="8.44193282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42652533" y3="1.80092289" z3="9.50359503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.43852834" y3="0.86119191" z3="8.38909847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31782277" y3="0.63089882" z3="8.03879363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33282051" y3="0.44415465" z3="6.94705168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38967277" y3="-0.36018865" z3="8.52188927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99187619" y3="1.26590008" z3="8.44406794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67136783" y3="2.40717494" z3="8.10889704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56360555" y3="0.82983084" z3="9.38376435">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3994,-.9641,3.3359;-2.4283,-1.0784,3.7202;-.7533,-1.6439,3.9207;-1.3672,-1.2941,2.2805;-.9271,.4823,3.4705;-1.537,1.1239,2.8047;.1157,.5663,3.104;-1.0024,1.0601,4.8895;-.5285,2.0605,4.8685;-.3868,.4454,5.5749;-2.4244,1.1942,5.4634;-3.1204,1.4917,4.6571;-2.443,1.9946,6.2254;-3.0012,-.0675,6.1178;-2.9292,-1.611,8.12;-3.8414,-2.0097,7.6402;-3.1706,-1.4547,9.1943;-1.8287,-2.6833,8.0378;-2.1616,-3.5985,8.5722;-.9311,-2.3185,8.5755;-1.4583,-3.0443,6.5999;-1.0241,-2.1508,6.1176;-2.3848,-3.2511,6.0357;-.4948,-4.2239,6.4507;-.3645,-4.4405,5.3733;-.9499,-5.1326,6.8927;.8809,-3.9962,7.0776;1.3492,-3.0816,6.6697;.8123,-3.8712,8.1724;1.5625,-4.8436,6.8794;-3.8511,-.7442,5.493;-2.6016,-.3065,7.4503;-1.729,.2464,7.8239;-6.7059,2.7301,7.5654;-6.8814,2.4336,6.5137;-5.7876,3.3397,7.5898;-7.5622,3.3428,7.9005;-6.5253,1.4893,8.4419;-6.4265,1.8009,9.5036;-7.4385,.8612,8.3891;-5.3178,.6309,8.0388;-5.3328,.4442,6.9471;-5.3897,-.3602,8.5219;-3.9919,1.2659,8.4441;-3.6714,2.4072,8.1089;-3.5636,.8298,9.3838;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722399490194</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">0.004846522114 0.000747036060 0.028960883056 0.008512189861</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">-0.010017832 -0.001341089 -0.000023782 0.000190405 0.000375267 0.000471881 0.000777533 0.001067652 0.001525561 0.001995515 0.002736166 0.003039676 0.004444159 0.004778361 0.005461928 0.005757833 0.006258933 0.007165143 0.007873224 0.009027247 0.010303601 0.012480639 0.014045990 0.015009462 0.016142564 0.019462004 0.024689004 0.025138016 0.027542516 0.032873286 0.033486638 0.034089579 0.036395609 0.037763171 0.039044784 0.044847109 0.045115140 0.047333606 0.049616900 0.050326409 0.051101471 0.052181254 0.052729666 0.053804242 0.054580083 0.056148949 0.056945631 0.057629276 0.063025506 0.069140111 0.070316207 0.071428799 0.072467278 0.073018618 0.075840289 0.076925949 0.078862389 0.082170764 0.083860351 0.088586095 0.092742466 0.096737910 0.098882291 0.100078428 0.108421797 0.110851365 0.113341065 0.114000067 0.116846568 0.131579346 0.134136492 0.137881841 0.139012926 0.141040900 0.146045512 0.150331285 0.158373042 0.169881134 0.170868903 0.174308326 0.179802970 0.180579292 0.192878589 0.206504224 0.211695541 0.214330940 0.221894076 0.236858672 0.252709441 0.255672927 0.306456613 0.317415189 0.349286285 0.391657879 0.415004063 0.451264858 0.500116775 0.511738197 0.566417775 0.597293228 0.627973827 0.635125562 0.676237699 0.733762297 0.742377044 0.746426035 0.753447778 0.765377734 0.770364141 0.784707824 0.785174947 0.785850579 0.793179816 0.803144597 0.805462917 0.814776522 0.835449922 0.837243277 0.848528232 0.850079179 0.860515576 0.870093890 0.889671184 0.897442825 0.901177195 0.902660068 0.911846886 0.916352942 0.924824069 0.975750739 1.382173106 1.452385716</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="-1.40386776" y3="-0.96889393" z3="3.33365407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43284079" y3="-1.0799842" z3="3.71849588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75969992" y3="-1.65187565" z3="3.91688327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37358531" y3="-1.2974665" z3="2.27775027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92627771" y3="0.47566909" z3="3.47001756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53407931" y3="1.12025951" z3="2.80517573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11678001" y3="0.55622626" z3="3.10327496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.99907413" y3="1.05198382" z3="4.88993382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.52124689" y3="2.0505191" z3="4.87019214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38578554" y3="0.43387195" z3="5.57438983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42037575" y3="1.1907882" z3="5.46408533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11438446" y3="1.49231577" z3="4.6583621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.43632908" y3="1.98963849" z3="6.22720822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00229729" y3="-0.07002271" z3="6.11568345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.93684739" y3="-1.61786112" z3="8.11455131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8476917" y3="-2.01487296" z3="7.62984958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.18289992" y3="-1.4630107" z3="9.18831139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83615951" y3="-2.69092536" z3="8.03588655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.17001095" y3="-3.60620333" z3="8.56929688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93983529" y3="-2.3258706" z3="8.57582036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46141343" y3="-3.05261399" z3="6.59956322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.03662725" y3="-2.15573553" z3="6.11525774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38584516" y3="-3.27029892" z3="6.03552202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.48477502" y3="-4.22211559" z3="6.45491749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.3538224" y3="-4.44274828" z3="5.37862083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.9280513" y3="-5.13384015" z3="6.9026367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8894285" y3="-3.97499626" z3="7.07773836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3451372" y3="-3.05601683" z3="6.6654589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.8224352" y3="-3.84693378" z3="8.17219427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58106591" y3="-4.81466786" z3="6.88082162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85346658" y3="-0.74329476" z3="5.48878017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60488174" y3="-0.31255971" z3="7.44832738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73105537" y3="0.23653181" z3="7.82370781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70056248" y3="2.74187395" z3="7.57934534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87391703" y3="2.46122693" z3="6.52508764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78170298" y3="3.34714741" z3="7.61084839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56117519" y3="3.35612318" z3="7.91346873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.529169" y3="1.49247503" z3="8.4421043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43413236" y3="1.78504215" z3="9.50526318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.4446635" y3="0.87584222" z3="8.37689282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32054086" y3="0.63085215" z3="8.03600924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33613103" y3="0.45673426" z3="6.94490615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39580411" y3="-0.36310241" z3="8.50900947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99343229" y3="1.26473856" z3="8.44346603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67348575" y3="2.40772472" z3="8.10514341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56087209" y3="0.8287828" z3="9.38397435">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4039,-.9689,3.3337;-2.4328,-1.08,3.7185;-.7597,-1.6519,3.9169;-1.3736,-1.2975,2.2778;-.9263,.4757,3.47;-1.5341,1.1203,2.8052;.1168,.5562,3.1033;-.9991,1.052,4.8899;-.5212,2.0505,4.8702;-.3858,.4339,5.5744;-2.4204,1.1908,5.4641;-3.1144,1.4923,4.6584;-2.4363,1.9896,6.2272;-3.0023,-.07,6.1157;-2.9368,-1.6179,8.1146;-3.8477,-2.0149,7.6298;-3.1829,-1.463,9.1883;-1.8362,-2.6909,8.0359;-2.17,-3.6062,8.5693;-.9398,-2.3259,8.5758;-1.4614,-3.0526,6.5996;-1.0366,-2.1557,6.1153;-2.3858,-3.2703,6.0355;-.4848,-4.2221,6.4549;-.3538,-4.4427,5.3786;-.9281,-5.1338,6.9026;.8894,-3.975,7.0777;1.3451,-3.056,6.6655;.8224,-3.8469,8.1722;1.5811,-4.8147,6.8808;-3.8535,-.7433,5.4888;-2.6049,-.3126,7.4483;-1.7311,.2365,7.8237;-6.7006,2.7419,7.5793;-6.8739,2.4612,6.5251;-5.7817,3.3471,7.6108;-7.5612,3.3561,7.9135;-6.5292,1.4925,8.4421;-6.4341,1.785,9.5053;-7.4447,.8758,8.3769;-5.3205,.6309,8.036;-5.3361,.4567,6.9449;-5.3958,-.3631,8.509;-3.9934,1.2647,8.4435;-3.6735,2.4077,8.1051;-3.5609,.8288,9.384;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722407064079</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">0.004270437783 0.000745949801 0.025273643858 0.008510987463</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">-0.010031960 -0.001354647 -0.000024266 0.000191986 0.000390432 0.000473069 0.000780543 0.001066955 0.001540728 0.001998242 0.002770453 0.003088150 0.004484722 0.004795475 0.005592566 0.005790083 0.006271488 0.007177859 0.007904122 0.009047720 0.010303898 0.012481156 0.014045984 0.015013129 0.016152608 0.019464627 0.024697539 0.025137888 0.027545668 0.032873911 0.033497000 0.034091155 0.036433018 0.038109431 0.039173842 0.044862151 0.045115239 0.047345180 0.049616673 0.050333140 0.051112217 0.052181776 0.052742148 0.053803533 0.054638440 0.056267391 0.056948904 0.057643840 0.063102206 0.069191729 0.070327300 0.071444558 0.072568976 0.073286409 0.075977047 0.076938403 0.078887899 0.082241541 0.084182961 0.088642932 0.092742551 0.096747992 0.099047125 0.100145430 0.108425398 0.110850910 0.113341337 0.114018496 0.116849217 0.131582251 0.134142197 0.137886000 0.139017271 0.141072640 0.146050370 0.150331709 0.158376895 0.169881158 0.170868679 0.174311539 0.180032196 0.180635886 0.192878480 0.206849411 0.211892214 0.214363046 0.221928783 0.236861167 0.252704439 0.255675455 0.306474295 0.317415136 0.349290951 0.391804855 0.415005169 0.451266370 0.500190099 0.511954004 0.566417709 0.597294035 0.627975478 0.635145659 0.676246484 0.734293809 0.742389106 0.746434636 0.753448102 0.765377699 0.770364271 0.784708634 0.785179400 0.785887243 0.793409204 0.803146040 0.805463012 0.814778639 0.835450226 0.837264965 0.849942114 0.850473365 0.860514970 0.870101069 0.889678652 0.897450686 0.901563425 0.902660645 0.911846927 0.916432718 0.924837076 0.975762192 1.383434193 1.452653072</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="-1.40640243" y3="-0.97454702" z3="3.33294492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43520672" y3="-1.08473623" z3="3.71820452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.76274353" y3="-1.65811595" z3="3.91590165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3764637" y3="-1.30285031" z3="2.27712819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92741752" y3="0.46949443" z3="3.46912126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53514868" y3="1.11472775" z3="2.80475854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11544821" y3="0.54920609" z3="3.10152667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.9983983" y3="1.04576399" z3="4.8891909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.5192267" y3="2.04363819" z3="4.86897325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38551962" y3="0.42691992" z3="5.57328302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.41897535" y3="1.18650504" z3="5.46498134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11293854" y3="1.4905097" z3="4.66003915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.43167779" y3="1.98493458" z3="6.22865357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00298803" y3="-0.07489937" z3="6.11475909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94140397" y3="-1.62568779" z3="8.11099418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85050675" y3="-2.02183485" z3="7.62270195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.19137737" y3="-1.47086451" z3="9.18392892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84059401" y3="-2.69846083" z3="8.03603844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.17487251" y3="-3.61324226" z3="8.57021297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9456035" y3="-2.33166495" z3="8.57693334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46333747" y3="-3.06106635" z3="6.60027148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.04709933" y3="-2.16163363" z3="6.11310676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38615129" y3="-3.28919507" z3="6.03732816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.47539053" y3="-4.2216689" z3="6.45831291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.34472131" y3="-4.44613549" z3="5.38243167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.90856482" y3="-5.13569538" z3="6.91127696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8980762" y3="-3.95744722" z3="7.0766993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34266157" y3="-3.0346811" z3="6.66038148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.83257699" y3="-3.82647064" z3="8.1710383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59856212" y3="-4.79001466" z3="6.88041101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85437176" y3="-0.7460151" z3="5.48502499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60496602" y3="-0.32187745" z3="7.44527342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73430988" y3="0.22929584" z3="7.82553485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70131057" y3="2.75750375" z3="7.59120073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.8749687" y3="2.48650058" z3="6.53240501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77967266" y3="3.35980187" z3="7.63052287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.55459537" y3="3.36670484" z3="7.93828593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53142855" y3="1.49706441" z3="8.43798661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43937697" y3="1.78116061" z3="9.50694078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44720828" y3="0.87714511" z3="8.36339583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32328807" y3="0.64296358" z3="8.02385435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33382187" y3="0.47839308" z3="6.92925216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39927372" y3="-0.35686736" z3="8.48546192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99869301" y3="1.26648936" z3="8.44687578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66376821" y3="2.40442818" z3="8.12194834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57751052" y3="0.81697773" z3="9.38239075">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4064,-.9745,3.3329;-2.4352,-1.0847,3.7182;-.7627,-1.6581,3.9159;-1.3765,-1.3029,2.2771;-.9274,.4695,3.4691;-1.5351,1.1147,2.8048;.1154,.5492,3.1015;-.9984,1.0458,4.8892;-.5192,2.0436,4.869;-.3855,.4269,5.5733;-2.419,1.1865,5.465;-3.1129,1.4905,4.66;-2.4317,1.9849,6.2287;-3.003,-.0749,6.1148;-2.9414,-1.6257,8.111;-3.8505,-2.0218,7.6227;-3.1914,-1.4709,9.1839;-1.8406,-2.6985,8.036;-2.1749,-3.6132,8.5702;-.9456,-2.3317,8.5769;-1.4633,-3.0611,6.6003;-1.0471,-2.1616,6.1131;-2.3862,-3.2892,6.0373;-.4754,-4.2217,6.4583;-.3447,-4.4461,5.3824;-.9086,-5.1357,6.9113;.8981,-3.9574,7.0767;1.3427,-3.0347,6.6604;.8326,-3.8265,8.171;1.5986,-4.79,6.8804;-3.8544,-.746,5.485;-2.605,-.3219,7.4453;-1.7343,.2293,7.8255;-6.7013,2.7575,7.5912;-6.875,2.4865,6.5324;-5.7797,3.3598,7.6305;-7.5546,3.3667,7.9383;-6.5314,1.4971,8.438;-6.4394,1.7812,9.5069;-7.4472,.8771,8.3634;-5.3233,.643,8.0239;-5.3338,.4784,6.9293;-5.3993,-.3569,8.4855;-3.9987,1.2665,8.4469;-3.6638,2.4044,8.1219;-3.5775,.817,9.3824;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722411829131</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">0.005260247287 0.000786743885 0.034486409932 0.008514274032</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">-0.010055495 -0.001113347 0.000006816 0.000201564 0.000389799 0.000472008 0.000780715 0.001065644 0.001549410 0.001999760 0.002799122 0.003158775 0.004491307 0.004793987 0.005641172 0.005854773 0.006294057 0.007188457 0.007901390 0.009055716 0.010305903 0.012497562 0.014046495 0.015013074 0.016153013 0.019471984 0.024719287 0.025138298 0.027545832 0.032874803 0.033535957 0.034092638 0.036476417 0.038296089 0.039276546 0.044870974 0.045115257 0.047360274 0.049616347 0.050340450 0.051116886 0.052183137 0.052742811 0.053805984 0.054631343 0.056382042 0.056958081 0.057673458 0.063252101 0.069221437 0.070332695 0.071454054 0.072587023 0.073425477 0.076060400 0.076949179 0.078899721 0.082287645 0.084429291 0.088717013 0.092742766 0.096759755 0.099169719 0.100222073 0.108427895 0.110851669 0.113341434 0.114017617 0.116849446 0.131583361 0.134149100 0.137889056 0.139044079 0.141070582 0.146049901 0.150332278 0.158378173 0.169881300 0.170870484 0.174320439 0.180127351 0.180667208 0.192878492 0.207194902 0.212003827 0.214444359 0.222009322 0.236867071 0.252735555 0.255701499 0.306510564 0.317418948 0.349292779 0.391932366 0.415005664 0.451266191 0.500277182 0.512383178 0.566418373 0.597294633 0.627975682 0.635157801 0.676246401 0.734528510 0.742393776 0.746434978 0.753448693 0.765378928 0.770364275 0.784708887 0.785193901 0.785919895 0.793483364 0.803146134 0.805463748 0.814782466 0.835450630 0.837265315 0.850021110 0.851899081 0.860513883 0.870104703 0.889682300 0.897452866 0.901633997 0.902660825 0.911848958 0.916738757 0.924844718 0.975788370 1.385229875 1.453131839</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="-1.40417467" y3="-0.98135299" z3="3.33258682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43307092" y3="-1.09145712" z3="3.71814542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75991134" y3="-1.66379431" z3="3.91624794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.374184" y3="-1.31092917" z3="2.27695757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.9262014" y3="0.463157" z3="3.46737026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53395414" y3="1.107322" z3="2.80220704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11667919" y3="0.54318465" z3="3.10036826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.99803607" y3="1.04076819" z3="4.88659831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.51833203" y3="2.03842712" z3="4.86596626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3860415" y3="0.4219951" z3="5.57149489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.41851799" y3="1.18305213" z3="5.46185429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11222659" y3="1.4901175" z3="4.65747766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.42937929" y3="1.98063104" z3="6.22670479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00551786" y3="-0.07819847" z3="6.10933627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94694921" y3="-1.63281131" z3="8.10266377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8536685" y3="-2.02831509" z3="7.60941338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20277379" y3="-1.47799603" z3="9.1741763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84616516" y3="-2.706314" z3="8.03413422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18211732" y3="-3.6207277" z3="8.56788578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95383886" y3="-2.33830655" z3="8.57841384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46277975" y3="-3.06963398" z3="6.6005847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.05369459" y3="-2.16764141" z3="6.11244238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38215129" y3="-3.30750011" z3="6.03657804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.46463448" y3="-4.22162479" z3="6.46239174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.33090847" y3="-4.44701953" z3="5.38737057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.88952448" y3="-5.13849617" z3="6.9168391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90566184" y3="-3.94337413" z3="7.08071282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34160377" y3="-3.01746163" z3="6.66263985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.83839511" y3="-3.81058338" z3="8.17455371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61387588" y3="-4.76977508" z3="6.88637677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86004165" y3="-0.7451636" z3="5.47842751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60574122" y3="-0.32969446" z3="7.43781597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73649034" y3="0.2211282" z3="7.82104546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70020144" y3="2.77244391" z3="7.61068057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87571334" y3="2.52098699" z3="6.5498558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77869132" y3="3.37430141" z3="7.65850745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.55698833" y3="3.38179276" z3="7.96171226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53410491" y3="1.49986848" z3="8.44128389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4393654" y3="1.76701426" z3="9.5124232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45095784" y3="0.88424007" z3="8.35967174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32816149" y3="0.64667327" z3="8.01608497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33857461" y3="0.49813728" z3="6.92090882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4058499" y3="-0.35851871" z3="8.46498721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00406291" y3="1.26862941" z3="8.44553419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66915176" y3="2.40951323" z3="8.11951714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57733443" y3="0.81376194" z3="9.37893931">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4042,-.9814,3.3326;-2.4331,-1.0915,3.7181;-.7599,-1.6638,3.9162;-1.3742,-1.3109,2.277;-.9262,.4632,3.4674;-1.534,1.1073,2.8022;.1167,.5432,3.1004;-.998,1.0408,4.8866;-.5183,2.0384,4.866;-.386,.422,5.5715;-2.4185,1.1831,5.4619;-3.1122,1.4901,4.6575;-2.4294,1.9806,6.2267;-3.0055,-.0782,6.1093;-2.9469,-1.6328,8.1027;-3.8537,-2.0283,7.6094;-3.2028,-1.478,9.1742;-1.8462,-2.7063,8.0341;-2.1821,-3.6207,8.5679;-.9538,-2.3383,8.5784;-1.4628,-3.0696,6.6006;-1.0537,-2.1676,6.1124;-2.3822,-3.3075,6.0366;-.4646,-4.2216,6.4624;-.3309,-4.447,5.3874;-.8895,-5.1385,6.9168;.9057,-3.9434,7.0807;1.3416,-3.0175,6.6626;.8384,-3.8106,8.1746;1.6139,-4.7698,6.8864;-3.86,-.7452,5.4784;-2.6057,-.3297,7.4378;-1.7365,.2211,7.821;-6.7002,2.7724,7.6107;-6.8757,2.521,6.5499;-5.7787,3.3743,7.6585;-7.557,3.3818,7.9617;-6.5341,1.4999,8.4413;-6.4394,1.767,9.5124;-7.451,.8842,8.3597;-5.3282,.6467,8.0161;-5.3386,.4981,6.9209;-5.4058,-.3585,8.465;-4.0041,1.2686,8.4455;-3.6692,2.4095,8.1195;-3.5773,.8138,9.3789;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722420939310</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">0.005098875778 0.000689969337 0.034165359308 0.008517934013</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">-0.010059791 -0.000797286 0.000002111 0.000198180 0.000398777 0.000471780 0.000781374 0.001065252 0.001548792 0.002000934 0.002793862 0.003148568 0.004503807 0.004816047 0.005652582 0.005875895 0.006304120 0.007197007 0.007917605 0.009058532 0.010309428 0.012524816 0.014046377 0.015020809 0.016154528 0.019476892 0.024741571 0.025138225 0.027553542 0.032874790 0.033579934 0.034093546 0.036512044 0.038403189 0.039285202 0.044875596 0.045115319 0.047374742 0.049616313 0.050346087 0.051117746 0.052182847 0.052762713 0.053817955 0.054652905 0.056462174 0.056958071 0.057687458 0.063492101 0.069229102 0.070333902 0.071456942 0.072589069 0.073488446 0.076131769 0.076967600 0.078908037 0.082304084 0.084562789 0.088763921 0.092743086 0.096772273 0.099243786 0.100302271 0.108428973 0.110854262 0.113342081 0.114030379 0.116849602 0.131583372 0.134149998 0.137890313 0.139086744 0.141095038 0.146050039 0.150334485 0.158379619 0.169881982 0.170872080 0.174322240 0.180125877 0.180665777 0.192878504 0.207392838 0.212079384 0.214478548 0.222042760 0.236885807 0.252876543 0.255763698 0.306530557 0.317429520 0.349294169 0.391990656 0.415005673 0.451266610 0.500339252 0.512731325 0.566418722 0.597294527 0.627978225 0.635246154 0.676247624 0.734541793 0.742394738 0.746437984 0.753448712 0.765379576 0.770364490 0.784708835 0.785203346 0.786003461 0.793484258 0.803149742 0.805463745 0.814783380 0.835451529 0.837277194 0.850026094 0.852726631 0.860513874 0.870107167 0.889683167 0.897453026 0.901639824 0.902662104 0.911850327 0.916973052 0.924854515 0.975811056 1.386996049 1.453711936</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="-1.39931908" y3="-0.98892059" z3="3.33289643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42820849" y3="-1.10135696" z3="3.71759886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75327344" y3="-1.66814646" z3="3.91842177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36736305" y3="-1.32061646" z3="2.27801883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92575289" y3="0.45735174" z3="3.46483081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53464846" y3="1.09816293" z3="2.79742502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11734997" y3="0.5393711" z3="3.0984906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00060293" y3="1.03831754" z3="4.88268375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.52229512" y3="2.03665415" z3="4.86017576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38890767" y3="0.42218404" z3="5.57008606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42222653" y3="1.1798091" z3="5.45528798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11358363" y3="1.48493304" z3="4.64894866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.43468315" y3="1.97835696" z3="6.218423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00993699" y3="-0.08195101" z3="6.10236588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.95231023" y3="-1.63885666" z3="8.0936914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85706303" y3="-2.03455013" z3="7.59673859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21261133" y3="-1.4833475" z3="9.16430888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85035264" y3="-2.7114432" z3="8.03093546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18752459" y3="-3.62574469" z3="8.56395886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96076142" y3="-2.34182818" z3="8.57867944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4604286" y3="-3.07521682" z3="6.59935804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.05570934" y3="-2.17160811" z3="6.110626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37674632" y3="-3.32029442" z3="6.03334688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45482763" y3="-4.22109591" z3="6.46645097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31720093" y3="-4.44822393" z3="5.39216969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.87510022" y3="-5.13954564" z3="6.92219121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91222831" y3="-3.93283891" z3="7.08724687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34278237" y3="-3.00461484" z3="6.669017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.84216974" y3="-3.79927236" z3="8.18090786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.62617882" y3="-4.75473287" z3="6.89529076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86419426" y3="-0.74766501" z3="5.46976015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60831482" y3="-0.33707613" z3="7.42885861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74075075" y3="0.21497982" z3="7.81430079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.69953962" y3="2.78935272" z3="7.63258541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87292555" y3="2.54968888" z3="6.56530837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7751325" y3="3.38494785" z3="7.68944097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.55013545" y3="3.39421243" z3="7.99587762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53869505" y3="1.50340318" z3="8.44352317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45025745" y3="1.75558867" z3="9.52099418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45677151" y3="0.89252547" z3="8.34704747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33122445" y3="0.65480997" z3="8.01016591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34183569" y3="0.5160217" z3="6.91232678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40800698" y3="-0.35574407" z3="8.44737986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00798021" y3="1.27065117" z3="8.44638792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66284183" y3="2.40688351" z3="8.12858274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58463417" y3="0.80694114" z3="9.37477697">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3993,-.9889,3.3329;-2.4282,-1.1014,3.7176;-.7533,-1.6681,3.9184;-1.3674,-1.3206,2.278;-.9258,.4574,3.4648;-1.5346,1.0982,2.7974;.1173,.5394,3.0985;-1.0006,1.0383,4.8827;-.5223,2.0367,4.8602;-.3889,.4222,5.5701;-2.4222,1.1798,5.4553;-3.1136,1.4849,4.6489;-2.4347,1.9784,6.2184;-3.0099,-.082,6.1024;-2.9523,-1.6389,8.0937;-3.8571,-2.0346,7.5967;-3.2126,-1.4833,9.1643;-1.8504,-2.7114,8.0309;-2.1875,-3.6257,8.564;-.9608,-2.3418,8.5787;-1.4604,-3.0752,6.5994;-1.0557,-2.1716,6.1106;-2.3767,-3.3203,6.0333;-.4548,-4.2211,6.4665;-.3172,-4.4482,5.3922;-.8751,-5.1395,6.9222;.9122,-3.9328,7.0872;1.3428,-3.0046,6.669;.8422,-3.7993,8.1809;1.6262,-4.7547,6.8953;-3.8642,-.7477,5.4698;-2.6083,-.3371,7.4289;-1.7408,.215,7.8143;-6.6995,2.7894,7.6326;-6.8729,2.5497,6.5653;-5.7751,3.3849,7.6894;-7.5501,3.3942,7.9959;-6.5387,1.5034,8.4435;-6.4503,1.7556,9.521;-7.4568,.8925,8.347;-5.3312,.6548,8.0102;-5.3418,.516,6.9123;-5.408,-.3557,8.4474;-4.008,1.2707,8.4464;-3.6628,2.4069,8.1286;-3.5846,.8069,9.3748;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722424891811</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">0.003439683843 0.000650204621 0.033061275102 0.008516212520</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">-0.010042321 -0.000711268 0.000000629 0.000208874 0.000414470 0.000472438 0.000785107 0.001065691 0.001549265 0.002001516 0.002804171 0.003154716 0.004554309 0.004866736 0.005651032 0.005874872 0.006302616 0.007203395 0.007975450 0.009058259 0.010312201 0.012539708 0.014047300 0.015030117 0.016154611 0.019478826 0.024748444 0.025138630 0.027561989 0.032874948 0.033598935 0.034093911 0.036526464 0.038450792 0.039285831 0.044877830 0.045115368 0.047380366 0.049616613 0.050351243 0.051117771 0.052182889 0.052825197 0.053845379 0.054698478 0.056501625 0.056958705 0.057687552 0.063548792 0.069233571 0.070334057 0.071457557 0.072589654 0.073499723 0.076252165 0.076997830 0.078910387 0.082312580 0.084638594 0.088795945 0.092743848 0.096782033 0.099306248 0.100382019 0.108429054 0.110857939 0.113342785 0.114068919 0.116850056 0.131584193 0.134150796 0.137891460 0.139200106 0.141192091 0.146052772 0.150337062 0.158397147 0.169885839 0.170872521 0.174330890 0.180126298 0.180666132 0.192878616 0.207628192 0.212174839 0.214526972 0.222043487 0.236890125 0.252872505 0.255775082 0.306558689 0.317447163 0.349297857 0.392073021 0.415009660 0.451266740 0.500367399 0.512924121 0.566418792 0.597295280 0.627982404 0.635253008 0.676252509 0.734544261 0.742394936 0.746444287 0.753448905 0.765380776 0.770364583 0.784710166 0.785214948 0.786120089 0.793500248 0.803154089 0.805463785 0.814784491 0.835454925 0.837286594 0.850035060 0.853576171 0.860513804 0.870108576 0.889683947 0.897455430 0.901767518 0.902665594 0.911850582 0.917641095 0.924866691 0.975837900 1.387787989 1.454028411</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="-1.39120153" y3="-0.99636625" z3="3.33426565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42032315" y3="-1.11133638" z3="3.71729463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7436135" y3="-1.67100401" z3="3.92314204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35594812" y3="-1.33150227" z3="2.28077069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92346038" y3="0.45216422" z3="3.4621339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53433987" y3="1.08859367" z3="2.79229168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11960669" y3="0.53707817" z3="3.09653316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00148892" y3="1.03705832" z3="4.87814948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.52548522" y3="2.03641192" z3="4.85341319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38920669" y3="0.42422217" z3="5.56814807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42385533" y3="1.17744065" z3="5.4490556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11510551" y3="1.48347415" z3="4.64216028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.43665887" y3="1.9758008" z3="6.21305935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0125408" y3="-0.08457635" z3="6.09483136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.95691232" y3="-1.64243056" z3="8.08550513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85883179" y3="-2.03890728" z3="7.58427994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.22286532" y3="-1.4864444" z3="9.15456143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85430929" y3="-2.71487657" z3="8.02920869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19276989" y3="-3.62850101" z3="8.5627722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96692588" y3="-2.3434588" z3="8.57946951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45932795" y3="-3.08072948" z3="6.59939199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.05709065" y3="-2.17646432" z3="6.10983883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37350049" y3="-3.33060545" z3="6.03167507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.44853256" y3="-4.22274359" z3="6.47118162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.30833016" y3="-4.45243858" z3="5.3976062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.86540199" y3="-5.14173784" z3="6.92915998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91664314" y3="-3.92611734" z3="7.09300405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34322353" y3="-2.99683599" z3="6.67254539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.84451237" y3="-3.78985909" z3="8.18631949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.63492051" y3="-4.74490275" z3="6.9041763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86859549" y3="-0.74828469" z3="5.46169513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60995541" y3="-0.34118661" z3="7.42065753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74300142" y3="0.2105486" z3="7.80753019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70238893" y3="2.80072903" z3="7.65627245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88226161" y3="2.58275015" z3="6.58968393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77899728" y3="3.39980131" z3="7.71939468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.55548972" y3="3.40097125" z3="8.02816997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53855009" y3="1.50374729" z3="8.44772766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44264599" y3="1.73844556" z3="9.52598677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45652695" y3="0.89092614" z3="8.34834842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33458113" y3="0.6618626" z3="7.99812721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34585447" y3="0.54142634" z3="6.89992153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41199075" y3="-0.35434167" z3="8.42121027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01115047" y3="1.27144608" z3="8.4418107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66365162" y3="2.40960698" z3="8.12691014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58920753" y3="0.80160209" z3="9.36849677">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3912,-.9964,3.3343;-2.4203,-1.1113,3.7173;-.7436,-1.671,3.9231;-1.3559,-1.3315,2.2808;-.9235,.4522,3.4621;-1.5343,1.0886,2.7923;.1196,.5371,3.0965;-1.0015,1.0371,4.8781;-.5255,2.0364,4.8534;-.3892,.4242,5.5681;-2.4239,1.1774,5.4491;-3.1151,1.4835,4.6422;-2.4367,1.9758,6.2131;-3.0125,-.0846,6.0948;-2.9569,-1.6424,8.0855;-3.8588,-2.0389,7.5843;-3.2229,-1.4864,9.1546;-1.8543,-2.7149,8.0292;-2.1928,-3.6285,8.5628;-.9669,-2.3435,8.5795;-1.4593,-3.0807,6.5994;-1.0571,-2.1765,6.1098;-2.3735,-3.3306,6.0317;-.4485,-4.2227,6.4712;-.3083,-4.4524,5.3976;-.8654,-5.1417,6.9292;.9166,-3.9261,7.093;1.3432,-2.9968,6.6725;.8445,-3.7899,8.1863;1.6349,-4.7449,6.9042;-3.8686,-.7483,5.4617;-2.61,-.3412,7.4207;-1.743,.2105,7.8075;-6.7024,2.8007,7.6563;-6.8823,2.5828,6.5897;-5.779,3.3998,7.7194;-7.5555,3.401,8.0282;-6.5386,1.5037,8.4477;-6.4426,1.7384,9.526;-7.4565,.8909,8.3483;-5.3346,.6619,7.9981;-5.3459,.5414,6.8999;-5.412,-.3543,8.4212;-4.0112,1.2714,8.4418;-3.6637,2.4096,8.1269;-3.5892,.8016,9.3685;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722426984974</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">0.002625506784 0.000538714712 0.037753740207 0.008507070433</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">-0.010027032 -0.000718368 0.000017569 0.000204306 0.000417160 0.000472390 0.000785974 0.001065679 0.001555163 0.002001858 0.002819020 0.003165857 0.004598357 0.004950596 0.005656138 0.005886553 0.006312494 0.007201657 0.008024817 0.009058411 0.010319927 0.012553413 0.014055852 0.015032442 0.016155004 0.019481989 0.024755981 0.025138350 0.027578806 0.032875177 0.033614841 0.034094942 0.036537122 0.038478119 0.039293971 0.044877709 0.045115459 0.047381637 0.049616877 0.050353579 0.051117909 0.052182934 0.052904944 0.053868024 0.054769290 0.056522528 0.056958951 0.057689103 0.063673367 0.069233751 0.070334153 0.071457818 0.072590130 0.073516396 0.076407611 0.077064745 0.078911390 0.082313583 0.084690521 0.088830443 0.092745017 0.096789138 0.099326963 0.100452368 0.108430699 0.110860671 0.113343059 0.114176797 0.116852934 0.131587960 0.134162567 0.137891943 0.139289654 0.141441955 0.146064450 0.150361183 0.158414143 0.169887910 0.170872489 0.174332282 0.180135822 0.180671039 0.192878766 0.207742592 0.212242054 0.214531979 0.222049364 0.236893817 0.252882071 0.255800324 0.306563527 0.317458006 0.349304025 0.392094845 0.415012901 0.451266948 0.500385429 0.513028012 0.566420071 0.597296904 0.627984637 0.635297523 0.676254666 0.734547227 0.742395369 0.746446296 0.753449438 0.765380937 0.770364649 0.784715532 0.785218995 0.786282359 0.793534807 0.803156713 0.805463872 0.814784422 0.835455850 0.837367981 0.850043729 0.854078465 0.860525997 0.870108875 0.889685960 0.897463434 0.902109480 0.902669461 0.911855252 0.918250977 0.924881554 0.975866178 1.388303457 1.454308272</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="-1.38278483" y3="-1.00308075" z3="3.33523504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41195167" y3="-1.12093772" z3="3.71795873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73225946" y3="-1.67226121" z3="3.92740133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34552561" y3="-1.34263964" z3="2.2828425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92188206" y3="0.44822025" z3="3.45759105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53486982" y3="1.07891996" z3="2.78435471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1211896" y3="0.53635098" z3="3.09275081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00392074" y3="1.03900177" z3="4.87102205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53114092" y3="2.03988705" z3="4.84252514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39061086" y3="0.43117801" z3="5.56444532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42738924" y3="1.17741987" z3="5.43959068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</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">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>
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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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29586589" y3="-4.45465691" z3="5.40406945">
                           <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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86942288" y3="-0.74981249" z3="5.45070799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61317721" y3="-0.34286893" z3="7.41050234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74640472" y3="0.20899077" z3="7.7980519">
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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="-7.55642398" y3="3.40630422" z3="8.06563981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54186887" y3="1.50259047" z3="8.45436514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45016537" y3="1.72211122" z3="9.5386324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.46034029" y3="0.89525765" z3="8.34255818">
                           <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="-5.3523908" y3="0.55426567" z3="6.89190995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41004467" y3="-0.35488982" z3="8.40551197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01235792" y3="1.27410534" z3="8.4361874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66171762" y3="2.41036238" z3="8.1231515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.5900631" y3="0.80178926" z3="9.36114618">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3828,-1.0031,3.3352;-2.412,-1.1209,3.718;-.7323,-1.6723,3.9274;-1.3455,-1.3426,2.2828;-.9219,.4482,3.4576;-1.5349,1.0789,2.7844;.1212,.5364,3.0928;-1.0039,1.039,4.871;-.5311,2.0399,4.8425;-.3906,.4312,5.5644;-2.4274,1.1774,5.4396;-3.1172,1.4815,4.6312;-2.4427,1.9762,6.2027;-3.0154,-.0853,6.085;-2.9613,-1.6438,8.0748;-3.861,-2.0411,7.5698;-3.2319,-1.4874,9.1428;-1.8577,-2.7156,8.0246;-2.1981,-3.6286,8.5577;-.9732,-2.343,8.5786;-1.4553,-3.0833,6.5975;-1.0523,-2.1794,6.1082;-2.366,-3.336,6.026;-.4424,-4.224,6.4762;-.2959,-4.4547,5.4041;-.8602,-5.143,6.9326;.9185,-3.9256,7.1049;1.3464,-2.9966,6.6861;.8404,-3.7883,8.1973;1.6384,-4.744,6.9207;-3.8694,-.7498,5.4507;-2.6132,-.3429,7.4105;-1.7464,.209,7.7981;-6.7049,2.813,7.6837;-6.8789,2.6055,6.6094;-5.7813,3.4074,7.7571;-7.5564,3.4063,8.0656;-6.5419,1.5026,8.4544;-6.4502,1.7221,9.5386;-7.4603,.8953,8.3426;-5.3365,.6661,7.9927;-5.3524,.5543,6.8919;-5.41,-.3549,8.4055;-4.0124,1.2741,8.4362;-3.6617,2.4104,8.1232;-3.5901,.8018,9.3611;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722427063102</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">0.003485989699 0.000564407709 0.034794664014 0.008511977942</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">-0.010028013 -0.000532381 0.000013352 0.000204250 0.000417468 0.000477362 0.000785904 0.001066508 0.001557725 0.002002875 0.002827567 0.003167959 0.004622577 0.005039709 0.005664649 0.005910578 0.006331371 0.007201577 0.008067726 0.009059088 0.010321055 0.012552698 0.014066392 0.015032682 0.016155650 0.019482261 0.024754301 0.025138585 0.027587488 0.032875164 0.033614882 0.034095371 0.036536377 0.038481646 0.039296417 0.044878307 0.045115444 0.047381940 0.049617302 0.050355487 0.051118469 0.052183533 0.052949761 0.053880240 0.054809257 0.056525851 0.056960429 0.057701044 0.063725297 0.069234335 0.070334294 0.071457799 0.072590429 0.073523760 0.076557427 0.077170864 0.078911893 0.082314064 0.084726928 0.088852377 0.092747724 0.096792267 0.099346516 0.100514018 0.108433089 0.110862548 0.113343214 0.114292974 0.116856787 0.131591840 0.134176755 0.137892487 0.139353519 0.141697039 0.146076139 0.150382748 0.158427032 0.169891056 0.170874025 0.174338035 0.180140540 0.180677150 0.192879016 0.207874902 0.212340216 0.214539064 0.222074533 0.236915201 0.252945488 0.255943553 0.306565670 0.317469027 0.349315624 0.392140371 0.415016938 0.451267293 0.500391227 0.513047618 0.566421764 0.597299473 0.627987556 0.635297712 0.676255009 0.734557168 0.742395445 0.746446915 0.753450524 0.765381530 0.770364724 0.784717687 0.785222179 0.786433320 0.793537328 0.803156895 0.805464241 0.814784494 0.835456362 0.837428176 0.850056075 0.854831302 0.860538901 0.870110223 0.889687243 0.897470185 0.902533938 0.902732623 0.911855950 0.919152635 0.924898915 0.975896965 1.388368319 1.454393952</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="-1.37400619" y3="-1.00705317" z3="3.33542216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40283876" y3="-1.12925673" z3="3.71678289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.72036746" y3="-1.66982091" z3="3.93127432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33287267" y3="-1.35071341" z3="2.28489439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92173218" y3="0.44737327" z3="3.45191084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53928783" y3="1.07200908" z3="2.77684703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12054685" y3="0.54013123" z3="3.08550259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00562253" y3="1.04281832" z3="4.86339653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53654001" y3="2.04530553" z3="4.83131422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38994193" y3="0.43953763" z3="5.55891791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42933723" y3="1.17871412" z3="5.4316612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11920763" y3="1.4824689" z3="4.6230496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44543754" y3="1.97735511" z3="6.19516069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01680065" y3="-0.08498149" z3="6.0760476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.96398657" y3="-1.64418971" z3="8.06550957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.86076277" y3="-2.04252741" z3="7.55654149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.24017464" y3="-1.48704142" z3="9.13194713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85989265" y3="-2.71552001" z3="8.02232279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.20240552" y3="-3.62775215" z3="8.5556197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97791518" y3="-2.34177952" z3="8.57945771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45135382" y3="-3.08596768" z3="6.59769808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.04512516" y3="-2.18326279" z3="6.10858458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.35996416" y3="-3.33891954" z3="6.02254013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.43944082" y3="-4.22851271" z3="6.48343888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28921453" y3="-4.46264529" z3="5.41209042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.86095543" y3="-5.14557634" z3="6.94114683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9199071" y3="-3.93024232" z3="7.11699176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35118182" y3="-3.00294984" z3="6.69701836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.83774173" y3="-3.78978557" z3="8.20914467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.63927684" y3="-4.75029137" z3="6.93812214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87119027" y3="-0.74882628" z3="5.44092582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61373626" y3="-0.34367961" z3="7.4013478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74764516" y3="0.2082598" z3="7.78986286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71001247" y3="2.81885513" z3="7.70749088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89246123" y3="2.63118845" z3="6.63534225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78860704" y3="3.41955927" z3="7.78392191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56301743" y3="3.40465007" z3="8.10043447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54095355" y3="1.49956721" z3="8.4601479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44262836" y3="1.70183415" z3="9.54475773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45850195" y3="0.88959355" z3="8.34558216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33718029" y3="0.67180759" z3="7.9819536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35603498" y3="0.5771321" z3="6.88136327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4086327" y3="-0.35405376" z3="8.38212128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01323326" y3="1.27560918" z3="8.42949703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6605909" y3="2.41229237" z3="8.11934147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.59301339" y3="0.79974318" z3="9.3534416">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 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 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:-1.374,-1.0071,3.3354;-2.4028,-1.1293,3.7168;-.7204,-1.6698,3.9313;-1.3329,-1.3507,2.2849;-.9217,.4474,3.4519;-1.5393,1.072,2.7768;.1205,.5401,3.0855;-1.0056,1.0428,4.8634;-.5365,2.0453,4.8313;-.3899,.4395,5.5589;-2.4293,1.1787,5.4317;-3.1192,1.4825,4.623;-2.4454,1.9774,6.1952;-3.0168,-.085,6.076;-2.964,-1.6442,8.0655;-3.8608,-2.0425,7.5565;-3.2402,-1.487,9.1319;-1.8599,-2.7155,8.0223;-2.2024,-3.6278,8.5556;-.9779,-2.3418,8.5795;-1.4514,-3.086,6.5977;-1.0451,-2.1833,6.1086;-2.36,-3.3389,6.0225;-.4394,-4.2285,6.4834;-.2892,-4.4626,5.4121;-.861,-5.1456,6.9411;.9199,-3.9302,7.117;1.3512,-3.0029,6.697;.8377,-3.7898,8.2091;1.6393,-4.7503,6.9381;-3.8712,-.7488,5.4409;-2.6137,-.3437,7.4013;-1.7476,.2083,7.7899;-6.71,2.8189,7.7075;-6.8925,2.6312,6.6353;-5.7886,3.4196,7.7839;-7.563,3.4047,8.1004;-6.541,1.4996,8.4601;-6.4426,1.7018,9.5448;-7.4585,.8896,8.3456;-5.3372,.6718,7.982;-5.356,.5771,6.8814;-5.4086,-.3541,8.3821;-4.0132,1.2756,8.4295;-3.6606,2.4123,8.1193;-3.593,.7997,9.3534;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722430801131</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">0.002543659957 0.000382879019 0.032253948056 0.008526100475</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">-0.010029631 -0.000334806 0.000023618 0.000213643 0.000418650 0.000476306 0.000783825 0.001069993 0.001561392 0.002002653 0.002829521 0.003167601 0.004620927 0.005080625 0.005667570 0.005927749 0.006346517 0.007201910 0.008075743 0.009060653 0.010321819 0.012552962 0.014070721 0.015037178 0.016158145 0.019483037 0.024754341 0.025139605 0.027590805 0.032875175 0.033615024 0.034095701 0.036536531 0.038482006 0.039297062 0.044879228 0.045115682 0.047382079 0.049617664 0.050356492 0.051118453 0.052183883 0.052967262 0.053884481 0.054831614 0.056528499 0.056960749 0.057706761 0.063831077 0.069235831 0.070334315 0.071458186 0.072590925 0.073540030 0.076645186 0.077325259 0.078912571 0.082314085 0.084740262 0.088866598 0.092751468 0.096793856 0.099350705 0.100546530 0.108434573 0.110863429 0.113343406 0.114419351 0.116861928 0.131595382 0.134190077 0.137894167 0.139378437 0.141904918 0.146088875 0.150424722 0.158428635 0.169891997 0.170878340 0.174338768 0.180153146 0.180684103 0.192881129 0.207897505 0.212363153 0.214539726 0.222091317 0.236919404 0.252966541 0.255986649 0.306566008 0.317475524 0.349319417 0.392149383 0.415017587 0.451269095 0.500399398 0.513050524 0.566428784 0.597301647 0.627987696 0.635298510 0.676255524 0.734574587 0.742395909 0.746448397 0.753450649 0.765382125 0.770365250 0.784719154 0.785222346 0.786510595 0.793541992 0.803157343 0.805465375 0.814785302 0.835456613 0.837587487 0.850061924 0.855168614 0.860569472 0.870110932 0.889690868 0.897472338 0.902653107 0.902963740 0.911861699 0.919881376 0.924924130 0.975924520 1.388381381 1.454421642</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="-1.37187839" y3="-1.00749571" z3="3.33161902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40096678" y3="-1.12994778" z3="3.71276236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.71762045" y3="-1.66719862" z3="3.93001342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32968824" y3="-1.35464221" z3="2.28192637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92230754" y3="0.44812324" z3="3.44455657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54078761" y3="1.06985238" z3="2.76810844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11967311" y3="0.54191183" z3="3.07829228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00721732" y3="1.04701501" z3="4.85445623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54015748" y3="2.05045058" z3="4.81991036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39012391" y3="0.44660059" z3="5.55112687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43088398" y3="1.18155976" z3="5.42324541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12160626" y3="1.48478894" z3="4.61500403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44729375" y3="1.98031233" z3="6.18675639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01691601" y3="-0.08264619" z3="6.06809154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.96304533" y3="-1.64071236" z3="8.05816511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85818144" y3="-2.0404663" z3="7.54719124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.24253425" y3="-1.48222408" z3="9.12371111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85849851" y3="-2.71188183" z3="8.02012889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.20348031" y3="-3.62355281" z3="8.55283883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97871839" y3="-2.33804552" z3="8.58071924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44375552" y3="-3.08386309" z3="6.59765521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.02988459" y3="-2.1831984" z3="6.1112633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.35020275" y3="-3.33177157" z3="6.01716812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.43732381" y3="-4.23185446" z3="6.48902487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27854043" y3="-4.46378771" z3="5.4190685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.86779978" y3="-5.1475135" z3="6.93994036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91725433" y3="-3.94389314" z3="7.13560894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35776126" y3="-3.01843221" z3="6.72249656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.82534108" y3="-3.80587525" z3="8.22665305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.6332743" y3="-4.76787637" z3="6.96132716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87098488" y3="-0.74727593" z3="5.43363342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6126531" y3="-0.34087317" z3="7.39289452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.746978" y3="0.21197211" z3="7.78114828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7169101" y3="2.82204828" z3="7.73094283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89592844" y3="2.6435749" z3="6.65334364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79709826" y3="3.42150003" z3="7.81460999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57089098" y3="3.39940593" z3="8.13268842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54195017" y3="1.49279367" z3="8.46486187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44287727" y3="1.68345132" z3="9.55332939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45809239" y3="0.88250521" z3="8.34422228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33632214" y3="0.67433853" z3="7.97397382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35843543" y3="0.58776714" z3="6.87132357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40191836" y3="-0.35561773" z3="8.36445763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01310819" y3="1.27996147" z3="8.42155071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66169955" y3="2.41680201" z3="8.11073069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.59201278" y3="0.80436689" z3="9.3453474">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3719,-1.0075,3.3316;-2.401,-1.1299,3.7128;-.7176,-1.6672,3.93;-1.3297,-1.3546,2.2819;-.9223,.4481,3.4446;-1.5408,1.0699,2.7681;.1197,.5419,3.0783;-1.0072,1.047,4.8545;-.5402,2.0505,4.8199;-.3901,.4466,5.5511;-2.4309,1.1816,5.4232;-3.1216,1.4848,4.615;-2.4473,1.9803,6.1868;-3.0169,-.0826,6.0681;-2.963,-1.6407,8.0582;-3.8582,-2.0405,7.5472;-3.2425,-1.4822,9.1237;-1.8585,-2.7119,8.0201;-2.2035,-3.6236,8.5528;-.9787,-2.338,8.5807;-1.4438,-3.0839,6.5977;-1.0299,-2.1832,6.1113;-2.3502,-3.3318,6.0172;-.4373,-4.2319,6.489;-.2785,-4.4638,5.4191;-.8678,-5.1475,6.9399;.9173,-3.9439,7.1356;1.3578,-3.0184,6.7225;.8253,-3.8059,8.2267;1.6333,-4.7679,6.9613;-3.871,-.7473,5.4336;-2.6127,-.3409,7.3929;-1.747,.212,7.7811;-6.7169,2.822,7.7309;-6.8959,2.6436,6.6533;-5.7971,3.4215,7.8146;-7.5709,3.3994,8.1327;-6.542,1.4928,8.4649;-6.4429,1.6835,9.5533;-7.4581,.8825,8.3442;-5.3363,.6743,7.974;-5.3584,.5878,6.8713;-5.4019,-.3556,8.3645;-4.0131,1.28,8.4216;-3.6617,2.4168,8.1107;-3.592,.8044,9.3453;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722430054704</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">0.002266338211 0.000360153701 0.035195375492 0.008496592713</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">-0.010035937 -0.000232897 0.000062153 0.000213163 0.000419737 0.000474200 0.000784081 0.001073770 0.001571411 0.002002884 0.002829850 0.003168983 0.004621700 0.005095273 0.005669576 0.005945494 0.006356121 0.007201645 0.008075738 0.009065576 0.010321930 0.012556456 0.014070175 0.015043373 0.016157848 0.019483465 0.024754907 0.025141504 0.027590362 0.032875534 0.033616533 0.034095656 0.036538140 0.038484800 0.039299194 0.044879647 0.045116040 0.047382190 0.049618251 0.050357769 0.051118485 0.052186058 0.052970304 0.053885111 0.054832680 0.056531281 0.056963046 0.057720029 0.063855279 0.069238132 0.070334266 0.071458087 0.072591771 0.073547907 0.076675602 0.077412215 0.078915927 0.082313816 0.084765322 0.088874871 0.092758940 0.096794882 0.099353712 0.100565150 0.108435857 0.110864404 0.113344370 0.114514053 0.116864887 0.131596925 0.134199554 0.137894879 0.139380564 0.141975544 0.146097223 0.150444912 0.158429562 0.169892269 0.170886844 0.174339279 0.180152603 0.180686805 0.192887340 0.207917048 0.212427208 0.214540542 0.222103252 0.236929612 0.253027759 0.256119771 0.306576996 0.317481775 0.349322767 0.392158585 0.415019349 0.451270652 0.500403215 0.513051690 0.566430139 0.597303020 0.627987778 0.635298590 0.676255865 0.734625610 0.742395884 0.746449210 0.753451186 0.765382324 0.770365472 0.784719205 0.785223052 0.786551284 0.793602393 0.803161016 0.805466740 0.814789270 0.835457435 0.837637121 0.850072996 0.855436106 0.860591853 0.870111243 0.889690837 0.897472527 0.902660594 0.903115850 0.911862301 0.920339893 0.924935014 0.975927045 1.388390059 1.454423367</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="-1.37632894" y3="-1.00133446" z3="3.32597841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40535598" y3="-1.12336633" z3="3.70699217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7226931" y3="-1.66139849" z3="3.9247424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33381714" y3="-1.34828039" z3="2.27647659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92590064" y3="0.45395777" z3="3.43837028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5458027" y3="1.07610643" z3="2.76319011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11557531" y3="0.54753309" z3="3.06964046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00804308" y3="1.05237862" z3="4.84879577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54196134" y3="2.05619609" z3="4.81339212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3889329" y3="0.4523701" z3="5.54406554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43082235" y3="1.18518685" z3="5.42024721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.1230809" y3="1.48630837" z3="4.61285733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44740759" y3="1.98464069" z3="6.18270983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01350274" y3="-0.07983707" z3="6.06675718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.95602035" y3="-1.63553094" z3="8.05845186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85063638" y3="-2.03695273" z3="7.54827927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.23536953" y3="-1.47616027" z3="9.12377304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85099073" y3="-2.70576235" z3="8.02132586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19742501" y3="-3.61862186" z3="8.55094215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9727684" y3="-2.33356238" z3="8.58514232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43250352" y3="-3.07467702" z3="6.59924768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.00436696" y3="-2.17677038" z3="6.11999459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.33865568" y3="-3.30777871" z3="6.01223245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.44065207" y3="-4.23537814" z3="6.49098039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27755763" y3="-4.46404893" z3="5.42036437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.88753149" y3="-5.14750288" z3="6.93405997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9134728" y3="-3.9694405" z3="7.14934218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37119078" y3="-3.04846888" z3="6.74368318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.81513151" y3="-3.83471143" z3="8.24087411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.6188388" y3="-4.80307174" z3="6.97671537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86622057" y3="-0.74706399" z3="5.43308487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60760698" y3="-0.33637441" z3="7.39116757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74380438" y3="0.21970719" z3="7.77912614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72431813" y3="2.81487307" z3="7.73212374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91041502" y3="2.63876796" z3="6.65799305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80671538" y3="3.4205642" z3="7.81093173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5787144" y3="3.38926876" z3="8.13748393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54269246" y3="1.48717804" z3="8.46667765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44148069" y3="1.67614015" z3="9.55377812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45674285" y3="0.87328912" z3="8.34831879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33516612" y3="0.67362462" z3="7.97301432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35856255" y3="0.5898164" z3="6.87154982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39673249" y3="-0.35663029" z3="8.36317049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01430313" y3="1.28406304" z3="8.41953858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66602331" y3="2.42102306" z3="8.10731946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.59055238" y3="0.8101872" z3="9.3429858">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3763,-1.0013,3.326;-2.4054,-1.1234,3.707;-.7227,-1.6614,3.9247;-1.3338,-1.3483,2.2765;-.9259,.454,3.4384;-1.5458,1.0761,2.7632;.1156,.5475,3.0696;-1.008,1.0524,4.8488;-.542,2.0562,4.8134;-.3889,.4524,5.5441;-2.4308,1.1852,5.4202;-3.1231,1.4863,4.6129;-2.4474,1.9846,6.1827;-3.0135,-.0798,6.0668;-2.956,-1.6355,8.0585;-3.8506,-2.037,7.5483;-3.2354,-1.4762,9.1238;-1.851,-2.7058,8.0213;-2.1974,-3.6186,8.5509;-.9728,-2.3336,8.5851;-1.4325,-3.0747,6.5992;-1.0044,-2.1768,6.12;-2.3387,-3.3078,6.0122;-.4407,-4.2354,6.491;-.2776,-4.464,5.4204;-.8875,-5.1475,6.9341;.9135,-3.9694,7.1493;1.3712,-3.0485,6.7437;.8151,-3.8347,8.2409;1.6188,-4.8031,6.9767;-3.8662,-.7471,5.4331;-2.6076,-.3364,7.3912;-1.7438,.2197,7.7791;-6.7243,2.8149,7.7321;-6.9104,2.6388,6.658;-5.8067,3.4206,7.8109;-7.5787,3.3893,8.1375;-6.5427,1.4872,8.4667;-6.4415,1.6761,9.5538;-7.4567,.8733,8.3483;-5.3352,.6736,7.973;-5.3586,.5898,6.8715;-5.3967,-.3566,8.3632;-4.0143,1.2841,8.4195;-3.666,2.421,8.1073;-3.5906,.8102,9.343;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722434012925</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">0.001638219850 0.000249107706 0.030777599664 0.008513162941</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">-0.010044805 -0.000189318 0.000056403 0.000222223 0.000419808 0.000478504 0.000784477 0.001093328 0.001578450 0.002002796 0.002832715 0.003169251 0.004621420 0.005115841 0.005670290 0.005953391 0.006360698 0.007202652 0.008075891 0.009067633 0.010322594 0.012558297 0.014070032 0.015056645 0.016158097 0.019484663 0.024755326 0.025145606 0.027590210 0.032875344 0.033617345 0.034095775 0.036539357 0.038485158 0.039305874 0.044880318 0.045116700 0.047382259 0.049619025 0.050358791 0.051118464 0.052185037 0.052970213 0.053885123 0.054833799 0.056533657 0.056962229 0.057724353 0.063893169 0.069240014 0.070334121 0.071458918 0.072593691 0.073558923 0.076686727 0.077522576 0.078916658 0.082316003 0.084764266 0.088875804 0.092759443 0.096795287 0.099353340 0.100573020 0.108436289 0.110864411 0.113344446 0.114579690 0.116869153 0.131597299 0.134206380 0.137894911 0.139382153 0.142038431 0.146102255 0.150462401 0.158430585 0.169892773 0.170891601 0.174339163 0.180156424 0.180691191 0.192897443 0.207919822 0.212434618 0.214540434 0.222103595 0.236934618 0.253033220 0.256130219 0.306601593 0.317487001 0.349324257 0.392165940 0.415019388 0.451274807 0.500412418 0.513052120 0.566434307 0.597303268 0.627989418 0.635300495 0.676256126 0.734668170 0.742396157 0.746453140 0.753457713 0.765382364 0.770367973 0.784719138 0.785224594 0.786564932 0.793622986 0.803163955 0.805470239 0.814791552 0.835457455 0.837722988 0.850073307 0.855497218 0.860594567 0.870111756 0.889692527 0.897472494 0.902672339 0.903227609 0.911867412 0.920639682 0.924949478 0.975927589 1.388390710 1.454431511</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="-1.38627515" y3="-0.99551411" z3="3.32251602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41577848" y3="-1.11378369" z3="3.70391272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73574419" y3="-1.65932127" z3="3.92033318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34556345" y3="-1.34107806" z3="2.27231256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92966602" y3="0.45769603" z3="3.43755524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54647868" y3="1.08364034" z3="2.76343459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11214128" y3="0.54778106" z3="3.06980895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00960539" y3="1.05381633" z3="4.84890128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54254808" y3="2.05724431" z3="4.8146729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39008519" y3="0.45207345" z3="5.54221412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.4314862" y3="1.18660604" z3="5.42306917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12649723" y3="1.48698953" z3="4.61707626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44677148" y3="1.98686084" z3="6.18533768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01150906" y3="-0.07803488" z3="6.07252234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94709446" y3="-1.63052199" z3="8.06652551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84453772" y3="-2.03252162" z3="7.56128821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.22079722" y3="-1.47067144" z3="9.13338297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84196858" y3="-2.70083907" z3="8.02328578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18810513" y3="-3.61564974" z3="8.54984781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9624014" y3="-2.33141713" z3="8.587335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42548141" y3="-3.06401915" z3="6.59876618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98808247" y3="-2.16687984" z3="6.12619528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3331297" y3="-3.28402736" z3="6.00878842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.44416287" y3="-4.23287641" z3="6.48396559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27621708" y3="-4.45050377" z3="5.41247786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.90198965" y3="-5.1456415" z3="6.91352663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90725704" y3="-3.98772693" z3="7.15467317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37543005" y3="-3.06628026" z3="6.76343538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80213676" y3="-3.86548903" z3="8.24636965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60628422" y3="-4.82549704" z3="6.97757261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86530514" y3="-0.74719404" z3="5.44182295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6028205" y3="-0.331376" z3="7.39685088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73930784" y3="0.22677285" z3="7.78218693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72643704" y3="2.80570988" z3="7.71715949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90876486" y3="2.6179866" z3="6.64270201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.809139" y3="3.4101928" z3="7.79273049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58213185" y3="3.38291858" z3="8.11595024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54297566" y3="1.48477201" z3="8.46288257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44350838" y3="1.68571858" z3="9.54906921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45543247" y3="0.8674523" z3="8.34893992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33275126" y3="0.66968418" z3="7.9784022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35381834" y3="0.57538398" z3="6.87671846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39277983" y3="-0.35744187" z3="8.3760296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01324339" y3="1.28576052" z3="8.42223757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66953385" y3="2.42355746" z3="8.10640085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58729246" y3="0.81614479" z3="9.3467018">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3863,-.9955,3.3225;-2.4158,-1.1138,3.7039;-.7357,-1.6593,3.9203;-1.3456,-1.3411,2.2723;-.9297,.4577,3.4376;-1.5465,1.0836,2.7634;.1121,.5478,3.0698;-1.0096,1.0538,4.8489;-.5425,2.0572,4.8147;-.3901,.4521,5.5422;-2.4315,1.1866,5.4231;-3.1265,1.487,4.6171;-2.4468,1.9869,6.1853;-3.0115,-.078,6.0725;-2.9471,-1.6305,8.0665;-3.8445,-2.0325,7.5613;-3.2208,-1.4707,9.1334;-1.842,-2.7008,8.0233;-2.1881,-3.6156,8.5498;-.9624,-2.3314,8.5873;-1.4255,-3.064,6.5988;-.9881,-2.1669,6.1262;-2.3331,-3.284,6.0088;-.4442,-4.2329,6.484;-.2762,-4.4505,5.4125;-.902,-5.1456,6.9135;.9073,-3.9877,7.1547;1.3754,-3.0663,6.7634;.8021,-3.8655,8.2464;1.6063,-4.8255,6.9776;-3.8653,-.7472,5.4418;-2.6028,-.3314,7.3969;-1.7393,.2268,7.7822;-6.7264,2.8057,7.7172;-6.9088,2.618,6.6427;-5.8091,3.4102,7.7927;-7.5821,3.3829,8.116;-6.543,1.4848,8.4629;-6.4435,1.6857,9.5491;-7.4554,.8675,8.3489;-5.3328,.6697,7.9784;-5.3538,.5754,6.8767;-5.3928,-.3574,8.376;-4.0132,1.2858,8.4222;-3.6695,2.4236,8.1064;-3.5873,.8161,9.3467;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722439189202</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">0.001419982637 0.000236335181 0.032888231287 0.008528538120</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">-0.010057561 -0.000096318 0.000072875 0.000161416 0.000418382 0.000461979 0.000800045 0.001103230 0.001554816 0.002001951 0.002789099 0.003105820 0.004603308 0.005121092 0.005672734 0.005939208 0.006357883 0.007204684 0.008085841 0.009068603 0.010314472 0.012547161 0.014073901 0.015065754 0.016142789 0.019473273 0.024716049 0.025112046 0.027534498 0.032874527 0.033590456 0.034095068 0.036544861 0.038479570 0.039247540 0.044878790 0.045115857 0.047368324 0.049618477 0.050355033 0.051117579 0.052184683 0.052952613 0.053881619 0.054829959 0.056529743 0.056931653 0.057724068 0.063863591 0.069221919 0.070334191 0.071458298 0.072594415 0.073506331 0.076682278 0.077599648 0.078908229 0.082318748 0.084679334 0.088868858 0.092758623 0.096795415 0.099352507 0.100564172 0.108436562 0.110863718 0.113343731 0.114623900 0.116870146 0.131596211 0.134210066 0.137890228 0.139395864 0.142043089 0.146101447 0.150381681 0.158427783 0.169880312 0.170894684 0.174337333 0.180101538 0.180690997 0.192909311 0.207917329 0.212391700 0.214493284 0.222126236 0.236951648 0.253051148 0.256114279 0.306611310 0.317481515 0.349314746 0.392159800 0.415021478 0.451278567 0.500420838 0.513050326 0.566431210 0.597298787 0.627965584 0.635290550 0.676244979 0.734712900 0.742395608 0.746437207 0.753452514 0.765379729 0.770365007 0.784715644 0.785198363 0.786513716 0.793687285 0.803169346 0.805465978 0.814789012 0.835447125 0.837725025 0.850069314 0.855456129 0.860555185 0.870052028 0.889685736 0.897460811 0.902629946 0.903266940 0.911867166 0.920814900 0.924950592 0.975895486 1.388390423 1.454458497</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="-1.39192499" y3="-0.98911162" z3="3.32170401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42185575" y3="-1.10521433" z3="3.70250212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74387496" y3="-1.65659904" z3="3.91838152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35188396" y3="-1.33223018" z3="2.27071383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93055967" y3="0.46237897" z3="3.43992373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5455072" y3="1.09161384" z3="2.76672607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11183942" y3="0.54994232" z3="3.07222891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00957114" y3="1.05603229" z3="4.85250037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54211109" y3="2.0593255" z3="4.81988794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39030045" y3="0.45284046" z3="5.54473046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43167357" y3="1.18759435" z3="5.42610907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12639336" y3="1.48363026" z3="4.61906603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44965014" y3="1.98965057" z3="6.1856133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00861682" y3="-0.07702876" z3="6.07835188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94067106" y3="-1.62675238" z3="8.07380913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.83993787" y3="-2.02874361" z3="7.57233161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20985263" y3="-1.4669587" z3="9.14163262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83617594" y3="-2.69719271" z3="8.02547072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18215938" y3="-3.61388301" z3="8.54877233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95585059" y3="-2.33078063" z3="8.58981279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42193844" y3="-3.05474528" z3="6.59914752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97701912" y3="-2.1582539" z3="6.13236165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.33083623" y3="-3.26344186" z3="6.00720241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45045882" y3="-4.23123874" z3="6.47770712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28399314" y3="-4.44415829" z3="5.40444927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.9170976" y3="-5.14275997" z3="6.90153066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90321736" y3="-4.00172028" z3="7.15090645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38121535" y3="-3.08244854" z3="6.76468176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.7985464" y3="-3.88369975" z3="8.24380728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.5943966" y3="-4.84557253" z3="6.96958128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86079565" y3="-0.74937206" z3="5.44919574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59909908" y3="-0.3278089" z3="7.40243031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73637397" y3="0.23262506" z3="7.78665102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72735063" y3="2.79409454" z3="7.6949916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91274388" y3="2.59070238" z3="6.62478751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.81033406" y3="3.40200651" z3="7.75984226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58214004" y3="3.37707146" z3="8.08651603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5428028" y3="1.48505007" z3="8.46199258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44448404" y3="1.70147505" z3="9.54465006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.4545505" y3="0.86600384" z3="8.35636068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33134638" y3="0.66424395" z3="7.99013517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35244732" y3="0.55566031" z3="6.89054323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39032838" y3="-0.35743413" z3="8.40290917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01296859" y3="1.28777035" z3="8.42713562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67394315" y3="2.42520422" z3="8.10661963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58156154" y3="0.82268913" z3="9.3514838">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3919,-.9891,3.3217;-2.4219,-1.1052,3.7025;-.7439,-1.6566,3.9184;-1.3519,-1.3322,2.2707;-.9306,.4624,3.4399;-1.5455,1.0916,2.7667;.1118,.5499,3.0722;-1.0096,1.056,4.8525;-.5421,2.0593,4.8199;-.3903,.4528,5.5447;-2.4317,1.1876,5.4261;-3.1264,1.4836,4.6191;-2.4497,1.9897,6.1856;-3.0086,-.077,6.0784;-2.9407,-1.6268,8.0738;-3.8399,-2.0287,7.5723;-3.2099,-1.467,9.1416;-1.8362,-2.6972,8.0255;-2.1822,-3.6139,8.5488;-.9559,-2.3308,8.5898;-1.4219,-3.0547,6.5991;-.977,-2.1583,6.1324;-2.3308,-3.2634,6.0072;-.4505,-4.2312,6.4777;-.284,-4.4442,5.4044;-.9171,-5.1428,6.9015;.9032,-4.0017,7.1509;1.3812,-3.0824,6.7647;.7985,-3.8837,8.2438;1.5944,-4.8456,6.9696;-3.8608,-.7494,5.4492;-2.5991,-.3278,7.4024;-1.7364,.2326,7.7867;-6.7274,2.7941,7.695;-6.9127,2.5907,6.6248;-5.8103,3.402,7.7598;-7.5821,3.3771,8.0865;-6.5428,1.4851,8.462;-6.4445,1.7015,9.5447;-7.4546,.866,8.3564;-5.3313,.6642,7.9901;-5.3524,.5557,6.8905;-5.3903,-.3574,8.4029;-4.013,1.2878,8.4271;-3.6739,2.4252,8.1066;-3.5816,.8227,9.3515;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722442590405</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">0.000680852848 0.000188673987 0.030571265103 0.008504427907</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">-0.009441997 -0.000223739 0.000041206 0.000118427 0.000376963 0.000453156 0.000747344 0.001115922 0.001564921 0.001951366 0.002744340 0.003032852 0.004576738 0.005123470 0.005647397 0.005920326 0.006308572 0.007216184 0.008046243 0.009074824 0.010333596 0.012557444 0.014108770 0.015076515 0.016110121 0.019461097 0.024589205 0.025068757 0.027401098 0.032874645 0.033587288 0.034094491 0.036552952 0.038360892 0.039282954 0.044871072 0.045114916 0.047362448 0.049619431 0.050353231 0.051117582 0.052184336 0.052950658 0.053880602 0.054828524 0.056327553 0.056926260 0.057724935 0.063668263 0.069217672 0.070334991 0.071455420 0.072599306 0.073515279 0.076662449 0.077525866 0.078913546 0.082294456 0.084635879 0.088855374 0.092758747 0.096794708 0.099353690 0.100559937 0.108438046 0.110864185 0.113343859 0.114639466 0.116870999 0.131594684 0.134207453 0.137889411 0.139399631 0.142033054 0.146099905 0.150373989 0.158431253 0.169880275 0.170880173 0.174336895 0.180098760 0.180698458 0.192909543 0.207875378 0.212398795 0.214482216 0.222110342 0.236901906 0.253009443 0.256129939 0.306628730 0.317474690 0.349313451 0.391990646 0.415011999 0.451279036 0.500419091 0.513045839 0.566430014 0.597298764 0.627963870 0.634933183 0.676245887 0.734667501 0.742394586 0.746431450 0.753448665 0.765377751 0.770362185 0.784704615 0.785194313 0.786431904 0.793464162 0.803157140 0.805459511 0.814787887 0.835447170 0.837688320 0.850067603 0.855374165 0.860541338 0.870044789 0.889678582 0.897457738 0.902630367 0.903261610 0.911856936 0.920740721 0.924948541 0.975856411 1.388394732 1.454447948</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="-1.38341974" y3="-0.98379471" z3="3.32533546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41568468" y3="-1.09890216" z3="3.70037487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7395662" y3="-1.6514924" z3="3.92623876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33782333" y3="-1.32774896" z3="2.27482588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92118204" y3="0.46713449" z3="3.44517761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5298423" y3="1.09654692" z3="2.76680144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12383204" y3="0.55303232" z3="3.08576352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.0099139" y3="1.06157266" z3="4.85637126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54465789" y3="2.06592105" z3="4.82570074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39322094" y3="0.46031944" z3="5.55247105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43551798" y3="1.18959534" z3="5.42229436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12893259" y3="1.48148289" z3="4.61149393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.45909993" y3="1.99420208" z3="6.18006064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01192426" y3="-0.07430922" z3="6.07694364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.93722629" y3="-1.62347801" z3="8.07359156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84046956" y3="-2.0232986" z3="7.57676931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20146168" y3="-1.46006092" z3="9.14243963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83638207" y3="-2.69786863" z3="8.02351086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18301708" y3="-3.61186572" z3="8.55120006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95218437" y3="-2.33220484" z3="8.58291372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42914509" y3="-3.06063669" z3="6.59616126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98634058" y3="-2.16578375" z3="6.12440713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3408724" y3="-3.27106269" z3="6.0092757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45791638" y3="-4.23673597" z3="6.47458238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29376238" y3="-4.45139604" z3="5.40190718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.92230598" y3="-5.14738642" z3="6.90160626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89615644" y3="-4.00480013" z3="7.14404024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37069907" y3="-3.0855833" z3="6.75544755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79348056" y3="-3.88571667" z3="8.23639552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58827574" y3="-4.84711583" z3="6.96304593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87212115" y3="-0.74241162" z3="5.45262472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59358357" y3="-0.32764234" z3="7.39762538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.72981125" y3="0.23290083" z3="7.77891435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73218943" y3="2.78199218" z3="7.68134372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91965192" y3="2.56099077" z3="6.6144638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.81622697" y3="3.39127768" z3="7.73471848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58821759" y3="3.36930024" z3="8.06595608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54063792" y3="1.48592689" z3="8.4684098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43890378" y3="1.72316175" z3="9.54781577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.4503296" y3="0.86075076" z3="8.37697678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32758137" y3="0.66186444" z3="8.0064539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34920849" y3="0.53555782" z3="6.9078729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38254494" y3="-0.35335148" z3="8.43348043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01008337" y3="1.29509469" z3="8.43130062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67851965" y3="2.43188914" z3="8.10151892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.564932" y3="0.83458895" z3="9.35126513">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3834,-.9838,3.3253;-2.4157,-1.0989,3.7004;-.7396,-1.6515,3.9262;-1.3378,-1.3277,2.2748;-.9212,.4671,3.4452;-1.5298,1.0965,2.7668;.1238,.553,3.0858;-1.0099,1.0616,4.8564;-.5447,2.0659,4.8257;-.3932,.4603,5.5525;-2.4355,1.1896,5.4223;-3.1289,1.4815,4.6115;-2.4591,1.9942,6.1801;-3.0119,-.0743,6.0769;-2.9372,-1.6235,8.0736;-3.8405,-2.0233,7.5768;-3.2015,-1.4601,9.1424;-1.8364,-2.6979,8.0235;-2.183,-3.6119,8.5512;-.9522,-2.3322,8.5829;-1.4291,-3.0606,6.5962;-.9863,-2.1658,6.1244;-2.3409,-3.2711,6.0093;-.4579,-4.2367,6.4746;-.2938,-4.4514,5.4019;-.9223,-5.1474,6.9016;.8962,-4.0048,7.144;1.3707,-3.0856,6.7554;.7935,-3.8857,8.2364;1.5883,-4.8471,6.963;-3.8721,-.7424,5.4526;-2.5936,-.3276,7.3976;-1.7298,.2329,7.7789;-6.7322,2.782,7.6813;-6.9197,2.561,6.6145;-5.8162,3.3913,7.7347;-7.5882,3.3693,8.066;-6.5406,1.4859,8.4684;-6.4389,1.7232,9.5478;-7.4503,.8608,8.377;-5.3276,.6619,8.0065;-5.3492,.5356,6.9079;-5.3825,-.3534,8.4335;-4.0101,1.2951,8.4313;-3.6785,2.4319,8.1015;-3.5649,.8346,9.3513;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722442093930</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">0.001640606370 0.000306198529 0.033943735167 0.008508771648</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">-0.009428325 -0.000041752 0.000041278 0.000119199 0.000378928 0.000461699 0.000747320 0.001127449 0.001568192 0.001951931 0.002753742 0.003036513 0.004576258 0.005134217 0.005649232 0.005920241 0.006309930 0.007216922 0.008064408 0.009087610 0.010349964 0.012566339 0.014112669 0.015096583 0.016110632 0.019462157 0.024588277 0.025074008 0.027401804 0.032874669 0.033592689 0.034094518 0.036558689 0.038371502 0.039340413 0.044870947 0.045116032 0.047364287 0.049619540 0.050353932 0.051118372 0.052184321 0.052949629 0.053882532 0.054828050 0.056324783 0.056928028 0.057732791 0.063654976 0.069219235 0.070335507 0.071455401 0.072605155 0.073516847 0.076662173 0.077585959 0.078920071 0.082298674 0.084635847 0.088855335 0.092758622 0.096794976 0.099358071 0.100572459 0.108440285 0.110864202 0.113343913 0.114657388 0.116873501 0.131596635 0.134208994 0.137889778 0.139398953 0.142031090 0.146100919 0.150377084 0.158429029 0.169880874 0.170881602 0.174337495 0.180116846 0.180698015 0.192924459 0.207877454 0.212423564 0.214485560 0.222111164 0.236894222 0.253004371 0.256198451 0.306703470 0.317479962 0.349314767 0.392052401 0.415015556 0.451289517 0.500430726 0.513052476 0.566436009 0.597300143 0.627970111 0.635005709 0.676251350 0.734743331 0.742394369 0.746453735 0.753454885 0.765378870 0.770362294 0.784705033 0.785205979 0.786460846 0.793480762 0.803160586 0.805462363 0.814789540 0.835447253 0.837688290 0.850067788 0.855385009 0.860543522 0.870047728 0.889681786 0.897459098 0.902635267 0.903294821 0.911858094 0.920945432 0.924950328 0.975893521 1.388393894 1.454498698</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="-1.37722628" y3="-0.98163013" z3="3.33038135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41158066" y3="-1.09368897" z3="3.70030241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73859017" y3="-1.6512648" z3="3.93437705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32786754" y3="-1.32624547" z3="2.28030862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91047138" y3="0.46790421" z3="3.45192072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51398771" y3="1.09879248" z3="2.7701012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.13688608" y3="0.54995367" z3="3.09709277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00489637" y3="1.06358551" z3="4.86262862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53859991" y3="2.06760152" z3="4.8335967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39217174" y3="0.46218445" z3="5.56200675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43374406" y3="1.19184961" z3="5.41994329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12174389" y3="1.47773778" z3="4.60382998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.4644205" y3="1.99922935" z3="6.17339367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0118393" y3="-0.07029731" z3="6.07650803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.93853652" y3="-1.61827137" z3="8.07386048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84261849" y3="-2.01679751" z3="7.57853691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20114359" y3="-1.45402012" z3="9.14259164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84013512" y3="-2.69466129" z3="8.02295494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18731107" y3="-3.60754935" z3="8.55203446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95436505" y3="-2.33028974" z3="8.58004541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43742647" y3="-3.05929627" z3="6.59533212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.99580025" y3="-2.16520062" z3="6.12120184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.35116879" y3="-3.2699184" z3="6.01169455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.46759501" y3="-4.23668875" z3="6.47134017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31025995" y3="-4.45493801" z3="5.39785374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.93067974" y3="-5.1458325" z3="6.90361886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89189894" y3="-4.00406202" z3="7.13153906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36629401" y3="-3.08674961" z3="6.73680672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79676874" y3="-3.88073068" z3="8.22467095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58154342" y3="-4.84886464" z3="6.94808022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8731378" y3="-0.73759647" z3="5.45383703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59356836" y3="-0.32326595" z3="7.39675874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.7274263" y3="0.23500692" z3="7.77620521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73627916" y3="2.76741542" z3="7.66821433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.92978615" y3="2.52704704" z3="6.60651436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.82155636" y3="3.38187033" z3="7.70589195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58980807" y3="3.3581251" z3="8.04867055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.537638" y3="1.48497872" z3="8.47618351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43158792" y3="1.73821851" z3="9.55034696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44651256" y3="0.8571171" z3="8.39858989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32525715" y3="0.65672945" z3="8.02145468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35210707" y3="0.51498702" z3="6.92569055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37656199" y3="-0.35235887" z3="8.46526859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00672663" y3="1.29891598" z3="8.43163376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68285602" y3="2.43546071" z3="8.09320631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55237088" y3="0.8459642" z3="9.35086859">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3772,-.9816,3.3304;-2.4116,-1.0937,3.7003;-.7386,-1.6513,3.9344;-1.3279,-1.3262,2.2803;-.9105,.4679,3.4519;-1.514,1.0988,2.7701;.1369,.55,3.0971;-1.0049,1.0636,4.8626;-.5386,2.0676,4.8336;-.3922,.4622,5.562;-2.4337,1.1918,5.4199;-3.1217,1.4777,4.6038;-2.4644,1.9992,6.1734;-3.0118,-.0703,6.0765;-2.9385,-1.6183,8.0739;-3.8426,-2.0168,7.5785;-3.2011,-1.454,9.1426;-1.8401,-2.6947,8.023;-2.1873,-3.6075,8.552;-.9544,-2.3303,8.58;-1.4374,-3.0593,6.5953;-.9958,-2.1652,6.1212;-2.3512,-3.2699,6.0117;-.4676,-4.2367,6.4713;-.3103,-4.4549,5.3979;-.9307,-5.1458,6.9036;.8919,-4.0041,7.1315;1.3663,-3.0867,6.7368;.7968,-3.8807,8.2247;1.5815,-4.8489,6.9481;-3.8731,-.7376,5.4538;-2.5936,-.3233,7.3968;-1.7274,.235,7.7762;-6.7363,2.7674,7.6682;-6.9298,2.527,6.6065;-5.8216,3.3819,7.7059;-7.5898,3.3581,8.0487;-6.5376,1.485,8.4762;-6.4316,1.7382,9.5503;-7.4465,.8571,8.3986;-5.3253,.6567,8.0215;-5.3521,.515,6.9257;-5.3766,-.3524,8.4653;-4.0067,1.2989,8.4316;-3.6829,2.4355,8.0932;-3.5524,.846,9.3509;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722436047880</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">0.001726564765 0.000296295438 0.032526977211 0.008497925520</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">-0.009324161 -0.000138258 0.000059755 0.000143447 0.000402132 0.000491276 0.000748076 0.001130501 0.001570654 0.001960101 0.002757963 0.003049784 0.004577431 0.005158163 0.005650195 0.005919501 0.006311873 0.007221284 0.008110710 0.009092050 0.010365475 0.012568928 0.014115076 0.015128162 0.016108864 0.019466695 0.024591251 0.025079889 0.027401050 0.032875098 0.033594704 0.034094866 0.036561250 0.038380755 0.039375472 0.044871120 0.045117696 0.047365021 0.049619635 0.050355597 0.051118944 0.052184290 0.052948836 0.053885410 0.054827999 0.056331830 0.056929696 0.057740796 0.063649421 0.069219245 0.070335670 0.071456164 0.072610162 0.073520686 0.076661824 0.077634525 0.078923988 0.082301971 0.084634839 0.088855549 0.092757909 0.096796354 0.099379122 0.100628257 0.108445886 0.110864253 0.113343864 0.114701694 0.116879888 0.131597777 0.134216567 0.137889533 0.139409304 0.142035300 0.146100914 0.150383748 0.158428241 0.169884192 0.170882076 0.174337056 0.180117101 0.180701415 0.192934983 0.207887911 0.212419725 0.214488801 0.222111967 0.236890297 0.253010113 0.256176925 0.306765957 0.317482488 0.349317065 0.392050472 0.415025404 0.451304016 0.500455179 0.513053895 0.566439158 0.597300565 0.627972777 0.635020071 0.676253593 0.734762935 0.742394916 0.746465001 0.753460672 0.765378950 0.770362448 0.784706234 0.785207462 0.786463974 0.793557553 0.803165007 0.805464999 0.814789622 0.835447666 0.837687843 0.850072017 0.855599546 0.860565431 0.870049418 0.889686752 0.897465457 0.902635485 0.903420046 0.911862506 0.920953361 0.924950711 0.975929062 1.388416183 1.454499141</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="-1.38370724" y3="-0.98505187" z3="3.32595762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41582631" y3="-1.09992373" z3="3.70117107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73994018" y3="-1.65290583" z3="3.92659368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33851346" y3="-1.32908859" z3="2.27551234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92096259" y3="0.46583278" z3="3.44567475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53025588" y3="1.09529126" z3="2.76779339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12391303" y3="0.55148853" z3="3.08506576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.008717" y3="1.06049441" z3="4.85710007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54269292" y3="2.06450532" z3="4.82630602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39239957" y3="0.45879437" z3="5.55312711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43431688" y3="1.1893903" z3="5.42245285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12616356" y3="1.48034802" z3="4.61098832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.45885903" y3="1.99395685" z3="6.17934172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01123863" y3="-0.07415371" z3="6.07695839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.93960482" y3="-1.62272161" z3="8.07370763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84155105" y3="-2.02315075" z3="7.57571312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20509675" y3="-1.46054263" z3="9.14213756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83798351" y3="-2.69603334" z3="8.02383816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.1844189" y3="-3.61065785" z3="8.55046356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95470209" y3="-2.33033627" z3="8.5842334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42961349" y3="-3.05764702" z3="6.5967574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98635422" y3="-2.16254935" z3="6.12583613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34097147" y3="-3.26762054" z3="6.00912821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45870742" y3="-4.23423799" z3="6.4745807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29560371" y3="-4.44927994" z3="5.40143495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.92360773" y3="-5.1447465" z3="6.90196514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89685612" y3="-4.00303389" z3="7.14273558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37264468" y3="-3.08429793" z3="6.75332732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79560507" y3="-3.88332122" z3="8.2355693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58795843" y3="-4.84656609" z3="6.9607296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86831766" y3="-0.74405518" z3="5.45147682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59685976" y3="-0.32563681" z3="7.39934349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73200706" y3="0.23344871" z3="7.7804275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73071207" y3="2.78120848" z3="7.68222148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91900154" y3="2.55957401" z3="6.61593357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.81478958" y3="3.39148608" z3="7.73453253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58549483" y3="3.36810385" z3="8.06751853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53945906" y3="1.48530238" z3="8.46909577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43697329" y3="1.72031518" z3="9.54760777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44989225" y3="0.86192949" z3="8.37766025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32780565" y3="0.66053527" z3="8.00551917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35168201" y3="0.53550286" z3="6.90762016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38343947" y3="-0.35482968" z3="8.43307838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00884815" y3="1.2923558" z3="8.42896855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6772783" y3="2.42953031" z3="8.09964307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56657706" y3="0.83345027" z3="9.35104035">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3837,-.9851,3.326;-2.4158,-1.0999,3.7012;-.7399,-1.6529,3.9266;-1.3385,-1.3291,2.2755;-.921,.4658,3.4457;-1.5303,1.0953,2.7678;.1239,.5515,3.0851;-1.0087,1.0605,4.8571;-.5427,2.0645,4.8263;-.3924,.4588,5.5531;-2.4343,1.1894,5.4225;-3.1262,1.4803,4.611;-2.4589,1.994,6.1793;-3.0112,-.0742,6.077;-2.9396,-1.6227,8.0737;-3.8416,-2.0232,7.5757;-3.2051,-1.4605,9.1421;-1.838,-2.696,8.0238;-2.1844,-3.6107,8.5505;-.9547,-2.3303,8.5842;-1.4296,-3.0576,6.5968;-.9864,-2.1625,6.1258;-2.341,-3.2676,6.0091;-.4587,-4.2342,6.4746;-.2956,-4.4493,5.4014;-.9236,-5.1447,6.902;.8969,-4.003,7.1427;1.3726,-3.0843,6.7533;.7956,-3.8833,8.2356;1.588,-4.8466,6.9607;-3.8683,-.7441,5.4515;-2.5969,-.3256,7.3993;-1.732,.2334,7.7804;-6.7307,2.7812,7.6822;-6.919,2.5596,6.6159;-5.8148,3.3915,7.7345;-7.5855,3.3681,8.0675;-6.5395,1.4853,8.4691;-6.437,1.7203,9.5476;-7.4499,.8619,8.3777;-5.3278,.6605,8.0055;-5.3517,.5355,6.9076;-5.3834,-.3548,8.4331;-4.0088,1.2924,8.429;-3.6773,2.4295,8.0996;-3.5666,.8335,9.351;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722443974358</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">0.000630752597 0.000107372941 0.021186121543 0.008474279231</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">-0.006369433 -0.001535641 0.000040797 0.000120456 0.000330320 0.000423250 0.000725800 0.001004644 0.001570152 0.001956989 0.002785020 0.003014109 0.004577118 0.005220419 0.005644368 0.005925704 0.006297180 0.007242147 0.008341662 0.009061035 0.010363336 0.012524474 0.014093485 0.015328032 0.016064759 0.019500855 0.024601399 0.025142050 0.027381655 0.032879510 0.033610134 0.034096710 0.036564832 0.038404725 0.039201252 0.044872954 0.045126026 0.047365424 0.049618966 0.050362727 0.051121250 0.052183892 0.052943977 0.053879507 0.054825770 0.056403333 0.056933740 0.057813883 0.063557341 0.069215880 0.070335537 0.071457852 0.072637201 0.073553158 0.076665466 0.078076903 0.078993198 0.082316966 0.084672489 0.088849132 0.092743526 0.096803665 0.099451029 0.100872020 0.108482474 0.110864635 0.113343517 0.115023904 0.116932471 0.131603270 0.134270794 0.137889092 0.139520283 0.142041946 0.146097819 0.150444386 0.158434125 0.169904129 0.170883621 0.174334899 0.180120789 0.180723926 0.192980258 0.207908658 0.212403674 0.214488382 0.222126415 0.236924687 0.253036602 0.256192748 0.307205928 0.317479593 0.349335009 0.391946049 0.415088084 0.451389674 0.500548707 0.513050834 0.566453891 0.597302816 0.627988425 0.635105190 0.676281508 0.734872339 0.742397896 0.746544190 0.753482247 0.765380978 0.770362924 0.784710115 0.785204157 0.786462747 0.794758365 0.803195802 0.805478283 0.814789641 0.835449316 0.837687934 0.850086916 0.856109855 0.860681951 0.870059589 0.889704013 0.897497520 0.902633699 0.904022527 0.911878719 0.920952957 0.924963318 0.976108481 1.388490548 1.454539686</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="-1.38528539" y3="-0.99725238" z3="3.33185557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41540581" y3="-1.11134605" z3="3.71285267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73811318" y3="-1.66535944" z3="3.92855832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34627434" y3="-1.34121765" z3="2.2811585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92162566" y3="0.45353639" z3="3.44901039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.533632" y3="1.08290399" z3="2.77385462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12137355" y3="0.53880488" z3="3.08390995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00244807" y3="1.04946096" z3="4.8602745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53077648" y3="2.05081246" z3="4.82756615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38724443" y3="0.44523999" z3="5.55515876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.4257316" y3="1.18861597" z3="5.43024463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11845635" y3="1.48862403" z3="4.62150985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44163483" y3="1.99081945" z3="6.19133768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0104507" y3="-0.07147524" z3="6.08251831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.9495232" y3="-1.62038687" z3="8.07898874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84974637" y3="-2.0208744" z3="7.57748721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21713712" y3="-1.46411519" z3="9.14772149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84454354" y3="-2.6902554" z3="8.02461348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19075004" y3="-3.60877702" z3="8.54442161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9634525" y3="-2.32656852" z3="8.58990081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43181061" y3="-3.04248965" z3="6.59623423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98699741" y3="-2.14451775" z3="6.13271882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34172603" y3="-3.24785642" z3="6.00479665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.46081606" y3="-4.21872767" z3="6.46772412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.30353536" y3="-4.43325357" z3="5.39366497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.92333475" y3="-5.129289" z3="6.89707904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89858037" y3="-3.98801197" z3="7.12762229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37483972" y3="-3.07219183" z3="6.7321412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80301849" y3="-3.86374713" z3="8.2202407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58681985" y3="-4.83341682" z3="6.94510716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86286216" y3="-0.74262305" z3="5.45301243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6099831" y3="-0.31776789" z3="7.41278913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74061656" y3="0.23483161" z3="7.79326961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7240082" y3="2.77850665" z3="7.67775238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90293534" y3="2.55141622" z3="6.61068489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80855843" y3="3.3863273" z3="7.73470679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58496487" y3="3.36727405" z3="8.052084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53707765" y3="1.48480998" z3="8.46771879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43379782" y3="1.72208098" z3="9.5454479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44947746" y3="0.86286251" z3="8.37783593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32883143" y3="0.65507541" z3="8.00469291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35461736" y3="0.52679365" z3="6.90518162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39025657" y3="-0.36000815" z3="8.43301581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0039283" y3="1.27882767" z3="8.42502534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67204238" y3="2.41833842" z3="8.09769436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57419131" y3="0.82602272" z3="9.35670393">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3853,-.9973,3.3319;-2.4154,-1.1113,3.7129;-.7381,-1.6654,3.9286;-1.3463,-1.3412,2.2812;-.9216,.4535,3.449;-1.5336,1.0829,2.7739;.1214,.5388,3.0839;-1.0024,1.0495,4.8603;-.5308,2.0508,4.8276;-.3872,.4452,5.5552;-2.4257,1.1886,5.4302;-3.1185,1.4886,4.6215;-2.4416,1.9908,6.1913;-3.0105,-.0715,6.0825;-2.9495,-1.6204,8.079;-3.8497,-2.0209,7.5775;-3.2171,-1.4641,9.1477;-1.8445,-2.6903,8.0246;-2.1908,-3.6088,8.5444;-.9635,-2.3266,8.5899;-1.4318,-3.0425,6.5962;-.987,-2.1445,6.1327;-2.3417,-3.2479,6.0048;-.4608,-4.2187,6.4677;-.3035,-4.4333,5.3937;-.9233,-5.1293,6.8971;.8986,-3.988,7.1276;1.3748,-3.0722,6.7321;.803,-3.8637,8.2202;1.5868,-4.8334,6.9451;-3.8629,-.7426,5.453;-2.61,-.3178,7.4128;-1.7406,.2348,7.7933;-6.724,2.7785,7.6778;-6.9029,2.5514,6.6107;-5.8086,3.3863,7.7347;-7.585,3.3673,8.0521;-6.5371,1.4848,8.4677;-6.4338,1.7221,9.5454;-7.4495,.8629,8.3778;-5.3288,.6551,8.0047;-5.3546,.5268,6.9052;-5.3903,-.36,8.433;-4.0039,1.2788,8.425;-3.672,2.4183,8.0977;-3.5742,.826,9.3567;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722430234157</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">0.003252077276 0.000485390427 0.023391291839 0.008521334727</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">-0.006500401 -0.000269047 0.000040695 0.000120372 0.000403787 0.000488457 0.000725758 0.001163416 0.001572894 0.001957104 0.002800812 0.003032301 0.004577480 0.005248137 0.005647508 0.005934932 0.006302744 0.007245952 0.008353824 0.009062298 0.010364364 0.012527510 0.014093707 0.015340311 0.016069030 0.019501006 0.024607680 0.025147002 0.027382954 0.032883632 0.033616475 0.034097235 0.036565445 0.038405265 0.039213113 0.044876911 0.045127170 0.047366264 0.049619007 0.050363238 0.051124543 0.052188541 0.052946121 0.053879341 0.054827535 0.056505516 0.056933355 0.057820374 0.063598063 0.069215931 0.070336684 0.071458123 0.072641255 0.073553391 0.076688669 0.078166358 0.079012607 0.082324093 0.084682096 0.088849222 0.092750136 0.096808511 0.099456037 0.100961990 0.108483715 0.110864806 0.113343641 0.115114696 0.116945487 0.131603513 0.134275062 0.137891800 0.139579811 0.142041477 0.146096319 0.150471846 0.158438543 0.169904259 0.170885496 0.174335472 0.180121052 0.180732854 0.192979762 0.207910380 0.212410831 0.214486614 0.222131413 0.236927992 0.253037970 0.256198881 0.307277893 0.317487019 0.349385364 0.391945895 0.415094616 0.451408261 0.500569598 0.513052620 0.566466960 0.597304910 0.628008741 0.635194016 0.676311768 0.735008091 0.742398385 0.746598306 0.753486809 0.765382587 0.770363271 0.784711522 0.785205534 0.786469927 0.795705594 0.803262710 0.805479978 0.814794855 0.835449234 0.837693287 0.850086713 0.856297914 0.860706228 0.870070275 0.889715501 0.897500291 0.902636287 0.904357805 0.911882869 0.921059474 0.924963532 0.976218267 1.388517379 1.454596656</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="-1.39503207" y3="-0.99987655" z3="3.33062293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42207985" y3="-1.11626105" z3="3.71874549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74238572" y3="-1.67040567" z3="3.91908636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36367585" y3="-1.33888777" z3="2.27797548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93177934" y3="0.4508258" z3="3.45085897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54987526" y3="1.08265618" z3="2.78280061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10867548" y3="0.53786933" z3="3.07733575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.0018305" y3="1.04162693" z3="4.86562511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.52621534" y3="2.04097705" z3="4.8340935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.384786" y3="0.43179999" z3="5.5545513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42118907" y3="1.18535058" z3="5.44388798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11488872" y3="1.4902438" z3="4.63938321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.43109625" y3="1.98408144" z3="6.20696354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00614077" y3="-0.07527844" z3="6.09387124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.95039364" y3="-1.62487669" z3="8.08917525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85147572" y3="-2.02492259" z3="7.58921595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21430245" y3="-1.47251312" z3="9.15931179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84423255" y3="-2.6934657" z3="8.02660367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.1871696" y3="-3.61407" z3="8.54510653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96132178" y3="-2.33004225" z3="8.58952019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43596159" y3="-3.04144531" z3="6.5953285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.99859906" y3="-2.14068776" z3="6.13013421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34674821" y3="-3.25239507" z3="6.00752915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45743675" y3="-4.20988756" z3="6.46124222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.2989199" y3="-4.41723389" z3="5.38627049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.91239875" y3="-5.12604558" z3="6.88593548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89927572" y3="-3.97231124" z3="7.12210555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36561455" y3="-3.04961777" z3="6.73287012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.803708" y3="-3.85724212" z3="8.21550761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59480116" y3="-4.81002553" z3="6.93335531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85073939" y3="-0.75069304" z3="5.46052468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61388358" y3="-0.31895159" z3="7.42709805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.7440542" y3="0.23218174" z3="7.80891409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71286299" y3="2.78208154" z3="7.66167919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89197269" y3="2.55368211" z3="6.59524432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79442904" y3="3.38944737" z3="7.71761456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56778074" y3="3.37408166" z3="8.03566531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53548119" y3="1.48918792" z3="8.45719665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43505298" y3="1.72617232" z3="9.53418413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.4511766" y3="0.87387428" z3="8.36511751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33013901" y3="0.65179414" z3="7.99978701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35281067" y3="0.5290386" z3="6.90221855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39940548" y3="-0.36355601" z3="8.42820163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00367682" y3="1.26900385" z3="8.42817361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66718378" y3="2.40928437" z3="8.10587852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58545983" y3="0.81588755" z3="9.36537695">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.395,-.9999,3.3306;-2.4221,-1.1163,3.7187;-.7424,-1.6704,3.9191;-1.3637,-1.3389,2.278;-.9318,.4508,3.4509;-1.5499,1.0827,2.7828;.1087,.5379,3.0773;-1.0018,1.0416,4.8656;-.5262,2.041,4.8341;-.3848,.4318,5.5546;-2.4212,1.1854,5.4439;-3.1149,1.4902,4.6394;-2.4311,1.9841,6.207;-3.0061,-.0753,6.0939;-2.9504,-1.6249,8.0892;-3.8515,-2.0249,7.5892;-3.2143,-1.4725,9.1593;-1.8442,-2.6935,8.0266;-2.1872,-3.6141,8.5451;-.9613,-2.33,8.5895;-1.436,-3.0414,6.5953;-.9986,-2.1407,6.1301;-2.3467,-3.2524,6.0075;-.4574,-4.2099,6.4612;-.2989,-4.4172,5.3863;-.9124,-5.126,6.8859;.8993,-3.9723,7.1221;1.3656,-3.0496,6.7329;.8037,-3.8572,8.2155;1.5948,-4.81,6.9334;-3.8507,-.7507,5.4605;-2.6139,-.319,7.4271;-1.7441,.2322,7.8089;-6.7129,2.7821,7.6617;-6.892,2.5537,6.5952;-5.7944,3.3894,7.7176;-7.5678,3.3741,8.0357;-6.5355,1.4892,8.4572;-6.4351,1.7262,9.5342;-7.4512,.8739,8.3651;-5.3301,.6518,7.9998;-5.3528,.529,6.9022;-5.3994,-.3636,8.4282;-4.0037,1.269,8.4282;-3.6672,2.4093,8.1059;-3.5855,.8159,9.3654;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722433950165</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">0.001915022638 0.000425994712 0.028874540959 0.008504593585</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">-0.006496878 -0.000476558 0.000044912 0.000117555 0.000405531 0.000451067 0.000726935 0.001239740 0.001571899 0.001957580 0.002839399 0.003100321 0.004577655 0.005256921 0.005658856 0.005944594 0.006309021 0.007246219 0.008380540 0.009061885 0.010366636 0.012534956 0.014100639 0.015356198 0.016070296 0.019503550 0.024610840 0.025149635 0.027385745 0.032883563 0.033621639 0.034097747 0.036566813 0.038406004 0.039343509 0.044885135 0.045131667 0.047365987 0.049618395 0.050363958 0.051127928 0.052189972 0.052946143 0.053876938 0.054829497 0.056565657 0.056941234 0.057828032 0.063620238 0.069215875 0.070338791 0.071462164 0.072644272 0.073554514 0.076758495 0.078369723 0.079015557 0.082341422 0.084679713 0.088849135 0.092760448 0.096815516 0.099467027 0.101119126 0.108483845 0.110864766 0.113343643 0.115206371 0.116967781 0.131603412 0.134274336 0.137899012 0.139583096 0.142041949 0.146095619 0.150477504 0.158439670 0.169904601 0.170886620 0.174338830 0.180122100 0.180737975 0.193000264 0.207911842 0.212435442 0.214493788 0.222162475 0.236931561 0.253048966 0.256208035 0.307279235 0.317518236 0.349481412 0.391974449 0.415128919 0.451415946 0.500569468 0.513057132 0.566474327 0.597304924 0.628022309 0.635199259 0.676315305 0.735169029 0.742403531 0.746613838 0.753495913 0.765382477 0.770363290 0.784715235 0.785205378 0.786508571 0.795977434 0.803313104 0.805480362 0.814795550 0.835449592 0.837696055 0.850087296 0.856537965 0.860730929 0.870070287 0.889730208 0.897500447 0.902640601 0.904559832 0.911883676 0.921329461 0.924986297 0.976249946 1.388519781 1.454622045</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="-1.40965515" y3="-0.99655702" z3="3.32840294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43450507" y3="-1.11298395" z3="3.72245649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75460883" y3="-1.66973272" z3="3.91071855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.38475238" y3="-1.33174854" z3="2.27443522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94432516" y3="0.4532969" z3="3.4516281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56547663" y3="1.08836755" z3="2.79014152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09353881" y3="0.54144855" z3="3.07283716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00534905" y3="1.03814938" z3="4.86865409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.52790622" y3="2.03655655" z3="4.83837957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38603267" y3="0.42453306" z3="5.55179559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.4203526" y3="1.18301138" z3="5.45625717">
                           <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="-2.42246322" y3="1.97776178" z3="6.22396812">
                           <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="H" id="a17" x3="-3.2160255" y3="-1.4832818" z3="9.16588339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84179889" y3="-2.69680796" z3="8.03179129">
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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>
                        <atom elementType="C" id="a24" x3="-0.45258215" y3="-4.20728293" z3="6.46170052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29943834" y3="-4.4151249" z3="5.38509103">
                           <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>
                        <atom elementType="H" id="a30" x3="1.60557456" y3="-4.80502228" z3="6.91911492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84826955" y3="-0.75421532" z3="5.46779048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61664115" y3="-0.32248803" z3="7.43876127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74648102" y3="0.22719153" z3="7.82148483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70123235" y3="2.7881129" z3="7.64460377">
                           <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="-7.5602678" y3="3.38770148" z3="8.00679077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53625837" y3="1.49616066" z3="8.44355651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44196581" y3="1.73787365" z3="9.52167555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45422539" y3="0.88431009" z3="8.34682364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33161031" y3="0.65170848" z3="7.99660129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34621455" y3="0.52570311" z3="6.89689433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41012873" y3="-0.36320529" z3="8.42286118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00386726" y3="1.25921249" z3="8.43388499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66110232" y3="2.40032458" z3="8.11891616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.59648965" y3="0.80253744" z3="9.37414456">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4097,-.9966,3.3284;-2.4345,-1.113,3.7225;-.7546,-1.6697,3.9107;-1.3848,-1.3317,2.2744;-.9443,.4533,3.4516;-1.5655,1.0884,2.7901;.0935,.5414,3.0728;-1.0053,1.0381,4.8687;-.5279,2.0366,4.8384;-.386,.4245,5.5518;-2.4204,1.183,5.4563;-3.1186,1.4949,4.6578;-2.4225,1.9778,6.224;-3.0052,-.0787,6.1034;-2.9505,-1.6317,8.0962;-3.8496,-2.0325,7.5944;-3.216,-1.4833,9.1659;-1.8418,-2.6968,8.0318;-2.1822,-3.6196,8.5479;-.9603,-2.3327,8.5954;-1.4332,-3.0402,6.6003;-.9986,-2.137,6.1369;-2.3442,-3.252,6.0129;-.4526,-4.2073,6.4617;-.2994,-4.4151,5.3851;-.9052,-5.1244,6.8888;.9097,-3.9679,7.1152;1.3741,-3.0433,6.7249;.8214,-3.8548,8.2105;1.6056,-4.805,6.9191;-3.8483,-.7542,5.4678;-2.6166,-.3225,7.4388;-1.7465,.2272,7.8215;-6.7012,2.7881,7.6446;-6.8707,2.5586,6.576;-5.7801,3.3865,7.7093;-7.5603,3.3877,8.0068;-6.5363,1.4962,8.4436;-6.442,1.7379,9.5217;-7.4542,.8843,8.3468;-5.3316,.6517,7.9966;-5.3462,.5257,6.8969;-5.4101,-.3632,8.4229;-4.0039,1.2592,8.4339;-3.6611,2.4003,8.1189;-3.5965,.8025,9.3741;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722428124704</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">0.002599777683 0.000463687633 0.023036071080 0.008092292569</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">-0.006421944 -0.000299520 0.000044122 0.000121088 0.000393641 0.000426624 0.000740024 0.001256213 0.001575584 0.001957181 0.002853812 0.003213968 0.004577656 0.005267271 0.005691735 0.005955115 0.006325733 0.007253383 0.008421496 0.009072524 0.010366484 0.012545232 0.014101113 0.015361325 0.016077061 0.019524593 0.024615798 0.025150031 0.027391353 0.032885459 0.033621325 0.034098013 0.036567245 0.038409583 0.039397388 0.044889680 0.045136071 0.047366523 0.049617802 0.050365161 0.051127428 0.052190070 0.052946723 0.053875719 0.054829561 0.056690874 0.056948636 0.057843701 0.063627648 0.069221417 0.070340633 0.071465848 0.072643773 0.073556816 0.076829731 0.078489036 0.079015307 0.082341444 0.084678701 0.088849280 0.092780642 0.096821265 0.099480833 0.101282849 0.108484003 0.110864882 0.113343670 0.115340519 0.116999223 0.131603293 0.134279661 0.137898336 0.139601471 0.142067554 0.146096407 0.150483191 0.158439461 0.169905579 0.170887381 0.174345513 0.180122861 0.180751410 0.193050073 0.207927552 0.212441175 0.214507198 0.222165432 0.236945189 0.253089278 0.256211779 0.307361760 0.317584365 0.349572174 0.391985452 0.415193586 0.451419182 0.500570259 0.513058671 0.566473787 0.597305103 0.628022044 0.635246379 0.676316425 0.735245885 0.742409678 0.746615416 0.753499904 0.765383063 0.770364389 0.784721306 0.785214288 0.786507797 0.796488755 0.803357904 0.805483773 0.814795581 0.835450343 0.837705776 0.850101041 0.856750040 0.860759433 0.870071141 0.889730066 0.897500280 0.902649035 0.905150435 0.911897781 0.921603223 0.925021235 0.976309466 1.388524714 1.454636861</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="-1.42585239" y3="-0.98887507" z3="3.32441384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.44883602" y3="-1.10396863" z3="3.72377453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.76935011" y3="-1.66663874" z3="3.90015011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.40759327" y3="-1.31923835" z3="2.26867648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.95546296" y3="0.45899536" z3="3.45163678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.579013" y3="1.09919834" z3="2.79712729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.08054061" y3="0.54585511" z3="3.06653044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00589082" y3="1.03722638" z3="4.87209172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.52505846" y3="2.03424497" z3="4.8441132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38440358" y3="0.41779312" z3="5.54824803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.41702242" y3="1.18411801" z3="5.46924376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11914606" y3="1.50240072" z3="4.67683162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.4118055" y3="1.97520547" z3="6.24046592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00130941" y3="-0.07964723" z3="6.11313073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94610642" y3="-1.63631077" z3="8.10311485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84890099" y3="-2.03462268" z3="7.6042773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20669897" y3="-1.48814508" z3="9.17465123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83853458" y3="-2.70341095" z3="8.03327247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.17764486" y3="-3.62577089" z3="8.55110404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95418875" y3="-2.33958733" z3="8.59362672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43447437" y3="-3.04798034" z3="6.60021374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.00539615" y3="-2.14364688" z3="6.13364227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34661799" y3="-3.26497543" z3="6.01651932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.44816278" y3="-4.21003985" z3="6.46150064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29418335" y3="-4.41736723" z3="5.38597899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.89432868" y3="-5.12941099" z3="6.88976393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91108842" y3="-3.96180264" z3="7.11419957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36929857" y3="-3.03530835" z3="6.72184259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.82037787" y3="-3.84677685" z3="8.20768784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61161533" y3="-4.79446929" z3="6.9221602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84442288" y3="-0.7539332" z3="5.4763079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61154966" y3="-0.32730356" z3="7.44629156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74344735" y3="0.22392969" z3="7.83185852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.69209291" y3="2.78795093" z3="7.62398502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.86323914" y3="2.5543094" z3="6.55717371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.76753047" y3="3.38487591" z3="7.68624451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.54421956" y3="3.39211437" z3="7.985185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53616165" y3="1.49951905" z3="8.43075575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4475577" y3="1.74466288" z3="9.50712332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.4559086" y3="0.89096709" z3="8.33111155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3317542" y3="0.64952935" z3="7.9953366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34050344" y3="0.52227653" z3="6.89792789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41568739" y3="-0.36395313" z3="8.42532071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00583519" y3="1.25614267" z3="8.44144601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65970071" y3="2.39722893" z3="8.13113331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60129686" y3="0.79509542" z3="9.38069674">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4259,-.9889,3.3244;-2.4488,-1.104,3.7238;-.7694,-1.6666,3.9002;-1.4076,-1.3192,2.2687;-.9555,.459,3.4516;-1.579,1.0992,2.7971;.0805,.5459,3.0665;-1.0059,1.0372,4.8721;-.5251,2.0342,4.8441;-.3844,.4178,5.5482;-2.417,1.1841,5.4692;-3.1191,1.5024,4.6768;-2.4118,1.9752,6.2405;-3.0013,-.0796,6.1131;-2.9461,-1.6363,8.1031;-3.8489,-2.0346,7.6043;-3.2067,-1.4881,9.1747;-1.8385,-2.7034,8.0333;-2.1776,-3.6258,8.5511;-.9542,-2.3396,8.5936;-1.4345,-3.048,6.6002;-1.0054,-2.1436,6.1336;-2.3466,-3.265,6.0165;-.4482,-4.21,6.4615;-.2942,-4.4174,5.386;-.8943,-5.1294,6.8898;.9111,-3.9618,7.1142;1.3693,-3.0353,6.7218;.8204,-3.8468,8.2077;1.6116,-4.7945,6.9222;-3.8444,-.7539,5.4763;-2.6115,-.3273,7.4463;-1.7434,.2239,7.8319;-6.6921,2.788,7.624;-6.8632,2.5543,6.5572;-5.7675,3.3849,7.6862;-7.5442,3.3921,7.9852;-6.5362,1.4995,8.4308;-6.4476,1.7447,9.5071;-7.4559,.891,8.3311;-5.3318,.6495,7.9953;-5.3405,.5223,6.8979;-5.4157,-.364,8.4253;-4.0058,1.2561,8.4414;-3.6597,2.3972,8.1311;-3.6013,.7951,9.3807;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722420540208</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">0.001439064986 0.000330143699 0.028374675959 0.008571594909</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">-0.006364804 -0.000403977 0.000043068 0.000219885 0.000389180 0.000426219 0.000739281 0.001251458 0.001570612 0.001957722 0.002852038 0.003279890 0.004581488 0.005299829 0.005751044 0.005977654 0.006328561 0.007269352 0.008436711 0.009102918 0.010367583 0.012549778 0.014101609 0.015360572 0.016093687 0.019550703 0.024617937 0.025150227 0.027392221 0.032899456 0.033623132 0.034098018 0.036569494 0.038411240 0.039453016 0.044891836 0.045136392 0.047366404 0.049617535 0.050367398 0.051127229 0.052191996 0.052951529 0.053875281 0.054830005 0.056765645 0.056963676 0.057862414 0.063628342 0.069227533 0.070343989 0.071481066 0.072644842 0.073565182 0.076855890 0.078642374 0.079015254 0.082342744 0.084679002 0.088849456 0.092778878 0.096825092 0.099493780 0.101461513 0.108485101 0.110865197 0.113343877 0.115451472 0.117022632 0.131603225 0.134279744 0.137913020 0.139617380 0.142076042 0.146094819 0.150482565 0.158439384 0.169912255 0.170887391 0.174344815 0.180127042 0.180767355 0.193077611 0.207924247 0.212450600 0.214509724 0.222163980 0.236948018 0.253098292 0.256223925 0.307429785 0.317618799 0.349637115 0.392029098 0.415251732 0.451420091 0.500572458 0.513061266 0.566475130 0.597305035 0.628024075 0.635249680 0.676318464 0.735375939 0.742424637 0.746616513 0.753500765 0.765383752 0.770367945 0.784722690 0.785218005 0.786541574 0.796653786 0.803359382 0.805492833 0.814795861 0.835452636 0.837726536 0.850140001 0.857022337 0.860788846 0.870073871 0.889730149 0.897500324 0.902669071 0.905437152 0.911951191 0.921837921 0.925046112 0.976329865 1.388542566 1.454640107</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="-1.42858036" y3="-0.97523758" z3="3.32002766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.4540771" y3="-1.08720346" z3="3.7129848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.77928121" y3="-1.65813754" z3="3.89738503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.40581656" y3="-1.30226581" z3="2.26360641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.95210176" y3="0.46996059" z3="3.45508975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56924849" y3="1.11549164" z3="2.7999243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.08598982" y3="0.55363803" z3="3.07603451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00793847" y3="1.04238818" z3="4.87720786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.52828972" y3="2.0399515" z3="4.85489054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38868987" y3="0.42083747" z3="5.55321588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42138314" y3="1.18377656" z3="5.4686253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12157015" y3="1.49716733" z3="4.6732797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.42253512" y3="1.97629474" z3="6.23754884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00394765" y3="-0.08095933" z3="6.11315065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94425953" y3="-1.63987432" z3="8.10209424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84665795" y3="-2.03793778" z3="7.60392131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20525531" y3="-1.48953282" z3="9.17271923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83855" y3="-2.70762121" z3="8.03527307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.17522492" y3="-3.62662804" z3="8.56049361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95198521" y3="-2.34005811" z3="8.58890773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44188693" y3="-3.06080008" z3="6.60265199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.0210486" y3="-2.15792267" z3="6.12577475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.35658216" y3="-3.28793571" z3="6.02679665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45066249" y3="-4.21867617" z3="6.46674445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.30236037" y3="-4.43304614" z3="5.39118177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.8901342" y3="-5.13708371" z3="6.90403247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91217917" y3="-3.95948071" z3="7.10970154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36138236" y3="-3.03145244" z3="6.71139275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.82991362" y3="-3.84165443" z3="8.20466948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61698967" y3="-4.78876442" z3="6.91427041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85315867" y3="-0.75095856" z3="5.47880913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60648178" y3="-0.33353355" z3="7.44227423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73880011" y3="0.21837746" z3="7.82755779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.68794933" y3="2.78211481" z3="7.60624163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.85807356" y3="2.53598621" z3="6.5421141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.76223296" y3="3.3752851" z3="7.66243207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.54190096" y3="3.39532458" z3="7.95681032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53454627" y3="1.5040525" z3="8.43060986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44832034" y3="1.7667572" z3="9.50515854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.4537151" y3="0.8939328" z3="8.33777038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32837431" y3="0.64802857" z3="8.0092575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33237139" y3="0.50486636" z3="6.91220645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41277531" y3="-0.3597435" z3="8.45010791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00421313" y3="1.25883585" z3="8.45101626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65987562" y3="2.39857014" z3="8.13824339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.5895674" y3="0.79532666" z3="9.383682">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4286,-.9752,3.32;-2.4541,-1.0872,3.713;-.7793,-1.6581,3.8974;-1.4058,-1.3023,2.2636;-.9521,.47,3.4551;-1.5692,1.1155,2.7999;.086,.5536,3.076;-1.0079,1.0424,4.8772;-.5283,2.04,4.8549;-.3887,.4208,5.5532;-2.4214,1.1838,5.4686;-3.1216,1.4972,4.6733;-2.4225,1.9763,6.2375;-3.0039,-.081,6.1132;-2.9443,-1.6399,8.1021;-3.8467,-2.0379,7.6039;-3.2053,-1.4895,9.1727;-1.8385,-2.7076,8.0353;-2.1752,-3.6266,8.5605;-.952,-2.3401,8.5889;-1.4419,-3.0608,6.6027;-1.021,-2.1579,6.1258;-2.3566,-3.2879,6.0268;-.4507,-4.2187,6.4667;-.3024,-4.433,5.3912;-.8901,-5.1371,6.904;.9122,-3.9595,7.1097;1.3614,-3.0315,6.7114;.8299,-3.8417,8.2047;1.617,-4.7888,6.9143;-3.8532,-.751,5.4788;-2.6065,-.3335,7.4423;-1.7388,.2184,7.8276;-6.6879,2.7821,7.6062;-6.8581,2.536,6.5421;-5.7622,3.3753,7.6624;-7.5419,3.3953,7.9568;-6.5345,1.5041,8.4306;-6.4483,1.7668,9.5052;-7.4537,.8939,8.3378;-5.3284,.648,8.0093;-5.3324,.5049,6.9122;-5.4128,-.3597,8.4501;-4.0042,1.2588,8.451;-3.6599,2.3986,8.1382;-3.5896,.7953,9.3837;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722422717246</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">0.001967987359 0.000384139906 0.026032459253 0.008512609020</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">-0.006462715 -0.000243283 0.000036405 0.000153956 0.000305840 0.000434781 0.000740593 0.001258425 0.001569779 0.001959877 0.002848027 0.003280830 0.004584435 0.005293822 0.005772647 0.005976710 0.006328398 0.007280518 0.008441083 0.009138951 0.010376053 0.012551989 0.014101254 0.015367311 0.016103759 0.019559591 0.024620688 0.025150886 0.027397149 0.032912833 0.033622052 0.034098623 0.036570596 0.038410884 0.039519747 0.044891525 0.045136781 0.047366296 0.049617299 0.050373888 0.051129059 0.052193424 0.052970814 0.053885108 0.054833440 0.056802184 0.056966365 0.057863953 0.063638952 0.069230502 0.070344288 0.071482956 0.072645469 0.073582729 0.076861720 0.078698778 0.079014815 0.082342467 0.084678518 0.088853193 0.092779009 0.096825206 0.099509067 0.101602960 0.108485215 0.110867941 0.113343864 0.115512812 0.117033858 0.131604600 0.134280259 0.137922283 0.139619512 0.142084094 0.146098530 0.150492080 0.158448705 0.169914325 0.170888254 0.174344991 0.180133685 0.180796217 0.193078256 0.207919738 0.212448203 0.214530697 0.222168577 0.236942564 0.253093166 0.256222060 0.307503858 0.317617504 0.349642904 0.392141292 0.415279740 0.451420430 0.500583478 0.513062630 0.566498514 0.597309539 0.628046990 0.635248100 0.676324280 0.735438656 0.742429219 0.746631310 0.753500851 0.765388260 0.770368720 0.784731339 0.785217652 0.786606511 0.796673467 0.803359622 0.805499008 0.814796905 0.835452709 0.837768787 0.850148818 0.857242107 0.860797985 0.870074440 0.889730396 0.897500740 0.902689076 0.905704449 0.911956885 0.921974477 0.925063647 0.976328922 1.388557047 1.454659483</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="-1.41504284" y3="-0.97110047" z3="3.32144703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.44443798" y3="-1.08141162" z3="3.7057637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.77186963" y3="-1.65558285" z3="3.90425017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.38421225" y3="-1.29803151" z3="2.26489968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93622083" y3="0.47282299" z3="3.46062566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54321603" y3="1.11949838" z3="2.79729616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10682445" y3="0.5533721" z3="3.0944157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00833328" y3="1.04583131" z3="4.88149484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53065967" y3="2.04455303" z3="4.863914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39473503" y3="0.42600791" z3="5.56407152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42870866" y3="1.18325485" z3="5.45822721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12451021" y3="1.48999635" z3="4.65524721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44010047" y3="1.97957536" z3="6.22466689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01158239" y3="-0.08035338" z3="6.10503438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94648067" y3="-1.63675209" z3="8.09706461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85186423" y3="-2.03424834" z3="7.60208481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20491077" y3="-1.48184224" z3="9.16839674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84268082" y3="-2.70762489" z3="8.0324573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18006516" y3="-3.62368722" z3="8.56246192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95427661" y3="-2.33915883" z3="8.58304367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44897946" y3="-3.06792224" z3="6.60089214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.03106858" y3="-2.16644895" z3="6.11906614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36471004" y3="-3.29959087" z3="6.02852801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45584213" y3="-4.22491272" z3="6.46897482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31123497" y3="-4.44705941" z3="5.39478843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.89136135" y3="-5.14095717" z3="6.91544574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90855971" y3="-3.95714985" z3="7.10430933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35541779" y3="-3.03225912" z3="6.6949173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.8285282" y3="-3.82819622" z3="8.19738565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61359105" y3="-4.78690411" z3="6.91564572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86732946" y3="-0.74719371" z3="5.47567212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60731335" y3="-0.33337291" z3="7.43208483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73712912" y3="0.21749114" z3="7.81302167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.69204117" y3="2.77495688" z3="7.60780508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.86968798" y3="2.51842074" z3="6.54721819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.76720736" y3="3.37275109" z3="7.65215057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.54152445" y3="3.38642495" z3="7.96221068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53031553" y3="1.50443676" z3="8.44183461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43617073" y3="1.77466514" z3="9.5123306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44941673" y3="0.89229409" z3="8.3610876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32704587" y3="0.64622206" z3="8.0194648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33902824" y3="0.49435222" z3="6.92509492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4078124" y3="-0.35737337" z3="8.47180985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0008779" y3="1.26379009" z3="8.44697787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66288455" y3="2.40318472" z3="8.12501523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57400114" y3="0.80568817" z3="9.37729315">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.415,-.9711,3.3214;-2.4444,-1.0814,3.7058;-.7719,-1.6556,3.9043;-1.3842,-1.298,2.2649;-.9362,.4728,3.4606;-1.5432,1.1195,2.7973;.1068,.5534,3.0944;-1.0083,1.0458,4.8815;-.5307,2.0446,4.8639;-.3947,.426,5.5641;-2.4287,1.1833,5.4582;-3.1245,1.49,4.6552;-2.4401,1.9796,6.2247;-3.0116,-.0804,6.105;-2.9465,-1.6368,8.0971;-3.8519,-2.0342,7.6021;-3.2049,-1.4818,9.1684;-1.8427,-2.7076,8.0325;-2.1801,-3.6237,8.5625;-.9543,-2.3392,8.583;-1.449,-3.0679,6.6009;-1.0311,-2.1664,6.1191;-2.3647,-3.2996,6.0285;-.4558,-4.2249,6.469;-.3112,-4.4471,5.3948;-.8914,-5.141,6.9154;.9086,-3.9571,7.1043;1.3554,-3.0323,6.6949;.8285,-3.8282,8.1974;1.6136,-4.7869,6.9156;-3.8673,-.7472,5.4757;-2.6073,-.3334,7.4321;-1.7371,.2175,7.813;-6.692,2.775,7.6078;-6.8697,2.5184,6.5472;-5.7672,3.3728,7.6522;-7.5415,3.3864,7.9622;-6.5303,1.5044,8.4418;-6.4362,1.7747,9.5123;-7.4494,.8923,8.3611;-5.327,.6462,8.0195;-5.339,.4944,6.9251;-5.4078,-.3574,8.4718;-4.0009,1.2638,8.447;-3.6629,2.4032,8.125;-3.574,.8057,9.3773;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722430112730</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">0.001758485366 0.000330525391 0.027901803950 0.008509736140</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">-0.006433859 -0.000202056 0.000019162 0.000095195 0.000370531 0.000432747 0.000741556 0.001260791 0.001581877 0.001966007 0.002844372 0.003280666 0.004585058 0.005294596 0.005780563 0.005987604 0.006329468 0.007300786 0.008448954 0.009209061 0.010395621 0.012552991 0.014101616 0.015389672 0.016125633 0.019561142 0.024628663 0.025150904 0.027410868 0.032923227 0.033625827 0.034100917 0.036571223 0.038412254 0.039558018 0.044891494 0.045138397 0.047366004 0.049618610 0.050377384 0.051130676 0.052193834 0.052984534 0.053886807 0.054837709 0.056878938 0.056975073 0.057863643 0.063625313 0.069230039 0.070344787 0.071489333 0.072654284 0.073587242 0.076866410 0.078779085 0.079015775 0.082342466 0.084680462 0.088852889 0.092779495 0.096825298 0.099523442 0.101758642 0.108485143 0.110874781 0.113343977 0.115587183 0.117040240 0.131608132 0.134280063 0.137932059 0.139636550 0.142083054 0.146100013 0.150495884 0.158450208 0.169927131 0.170889307 0.174345551 0.180133857 0.180809567 0.193078137 0.207918247 0.212450105 0.214533126 0.222179997 0.236935481 0.253082758 0.256219097 0.307555465 0.317618506 0.349644320 0.392160201 0.415282459 0.451423780 0.500614387 0.513063924 0.566535956 0.597314732 0.628065816 0.635268259 0.676324528 0.735501514 0.742444090 0.746638777 0.753500847 0.765394541 0.770373447 0.784731863 0.785222263 0.786640574 0.796897625 0.803363986 0.805503713 0.814796772 0.835452864 0.837800216 0.850166288 0.857552372 0.860802098 0.870076551 0.889733200 0.897501032 0.902704655 0.905887744 0.911979919 0.922032503 0.925071938 0.976340355 1.388562184 1.454685573</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="-1.39637445" y3="-0.97848049" z3="3.33134091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42825711" y3="-1.09006824" z3="3.7076248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7561168" y3="-1.65706811" z3="3.92327641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35631045" y3="-1.31223405" z3="2.2776154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92258999" y3="0.46759184" z3="3.4643907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52808181" y3="1.10786481" z3="2.79304331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12273659" y3="0.54862261" z3="3.10314301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00536008" y3="1.0497311" z3="4.88176772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53095576" y3="2.04990304" z3="4.86071055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39413078" y3="0.43658711" z3="5.57241644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43082503" y3="1.18502427" z3="5.4462205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.11944194" y3="1.48169455" z3="4.63471985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.45408765" y3="1.98581475" z3="6.20652464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01464467" y3="-0.07661065" z3="6.09610222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.9511182" y3="-1.63084743" z3="8.08925887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85474981" y3="-2.02862069" z3="7.59290179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21172081" y3="-1.47522127" z3="9.15938793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84826396" y3="-2.70216251" z3="8.02773528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18648071" y3="-3.61642348" z3="8.56019734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95959626" y3="-2.33285573" z3="8.57711679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45553298" y3="-3.0669225" z3="6.59687743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.03769196" y3="-2.16728097" z3="6.11152106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37175909" y3="-3.30039988" z3="6.02578965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.46280646" y3="-4.2243259" z3="6.46722125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31903212" y3="-4.44870833" z3="5.39330714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.89817143" y3="-5.13927487" z3="6.91543055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90227026" y3="-3.95637928" z3="7.10092853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34868802" y3="-3.03282178" z3="6.68948155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.82449315" y3="-3.82553854" z3="8.19447257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60698803" y3="-4.78709941" z3="6.91271655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87064433" y3="-0.74360988" z3="5.46838671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61097506" y3="-0.32787066" z3="7.42380772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73757957" y3="0.22026197" z3="7.80206179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70042679" y3="2.76912275" z3="7.62275367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87851328" y3="2.51158254" z3="6.5631484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77952189" y3="3.3709359" z3="7.66494199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.55682288" y3="3.37807254" z3="7.97490399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52812592" y3="1.50042411" z3="8.45626724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42691148" y3="1.773122" z3="9.52626598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44565111" y3="0.88476485" z3="8.38293354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.324648" y3="0.64673585" z3="8.02546114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34417728" y3="0.4911125" z3="6.93013386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39844527" y3="-0.35624661" z3="8.4791917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99598623" y3="1.26767993" z3="8.44056425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66233412" y3="2.40658098" z3="8.11300438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56428135" y3="0.81429747" z3="9.37082113">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3964,-.9785,3.3313;-2.4283,-1.0901,3.7076;-.7561,-1.6571,3.9233;-1.3563,-1.3122,2.2776;-.9226,.4676,3.4644;-1.5281,1.1079,2.793;.1227,.5486,3.1031;-1.0054,1.0497,4.8818;-.531,2.0499,4.8607;-.3941,.4366,5.5724;-2.4308,1.185,5.4462;-3.1194,1.4817,4.6347;-2.4541,1.9858,6.2065;-3.0146,-.0766,6.0961;-2.9511,-1.6308,8.0893;-3.8547,-2.0286,7.5929;-3.2117,-1.4752,9.1594;-1.8483,-2.7022,8.0277;-2.1865,-3.6164,8.5602;-.9596,-2.3329,8.5771;-1.4555,-3.0669,6.5969;-1.0377,-2.1673,6.1115;-2.3718,-3.3004,6.0258;-.4628,-4.2243,6.4672;-.319,-4.4487,5.3933;-.8982,-5.1393,6.9154;.9023,-3.9564,7.1009;1.3487,-3.0328,6.6895;.8245,-3.8255,8.1945;1.607,-4.7871,6.9127;-3.8706,-.7436,5.4684;-2.611,-.3279,7.4238;-1.7376,.2203,7.8021;-6.7004,2.7691,7.6228;-6.8785,2.5116,6.5631;-5.7795,3.3709,7.6649;-7.5568,3.3781,7.9749;-6.5281,1.5004,8.4563;-6.4269,1.7731,9.5263;-7.4457,.8848,8.3829;-5.3246,.6467,8.0255;-5.3442,.4911,6.9301;-5.3984,-.3562,8.4792;-3.996,1.2677,8.4406;-3.6623,2.4066,8.113;-3.5643,.8143,9.3708;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722433678876</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">0.002026338191 0.000374127561 0.031683542178 0.008515846805</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">-0.006439833 -0.000230066 0.000040084 0.000116754 0.000370681 0.000443178 0.000742289 0.001262026 0.001581800 0.001965609 0.002844950 0.003284297 0.004584992 0.005296061 0.005780780 0.006005490 0.006331991 0.007319926 0.008455217 0.009315712 0.010411233 0.012553752 0.014102783 0.015416625 0.016166358 0.019562438 0.024632966 0.025151248 0.027419779 0.032929270 0.033626795 0.034106459 0.036572261 0.038415588 0.039601016 0.044891491 0.045143017 0.047368057 0.049622676 0.050378558 0.051131810 0.052193917 0.052992242 0.053889910 0.054838365 0.056935869 0.056995690 0.057866407 0.063626861 0.069229878 0.070344969 0.071493201 0.072669126 0.073586953 0.076867445 0.078823685 0.079022257 0.082342698 0.084685869 0.088853091 0.092787268 0.096825377 0.099531322 0.101928769 0.108486515 0.110883262 0.113344462 0.115635739 0.117040290 0.131612695 0.134281883 0.137935637 0.139647727 0.142087924 0.146101231 0.150499018 0.158454415 0.169935787 0.170899046 0.174347803 0.180138446 0.180823580 0.193081132 0.207921493 0.212451492 0.214537137 0.222208271 0.236931850 0.253085998 0.256217321 0.307583473 0.317623249 0.349651944 0.392204808 0.415282491 0.451439295 0.500667365 0.513066018 0.566592743 0.597320546 0.628086129 0.635273303 0.676328026 0.735557609 0.742456717 0.746658499 0.753500943 0.765403027 0.770374649 0.784734574 0.785222991 0.786715572 0.797096082 0.803377117 0.805503810 0.814797077 0.835454149 0.837866156 0.850166241 0.857911497 0.860808323 0.870081137 0.889734924 0.897502262 0.902709220 0.906091994 0.911987997 0.922056450 0.925083881 0.976375180 1.388600204 1.454735771</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="-1.3768994" y3="-0.98936654" z3="3.34076746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40848658" y3="-1.10608505" z3="3.71719066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73083157" y3="-1.65873131" z3="3.93778698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33387061" y3="-1.33033751" z3="2.28901067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91517661" y3="0.46148829" z3="3.46377584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5227395" y3="1.09176194" z3="2.78530477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.13018954" y3="0.54790837" z3="3.10624106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.0061397" y3="1.05435565" z3="4.87560781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53740566" y3="2.05701452" z3="4.84742759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39324536" y3="0.45045763" z3="5.57296413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43302587" y3="1.1878247" z3="5.43702137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12246422" y3="1.48462548" z3="4.62433924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.45694936" y3="1.98959319" z3="6.1983271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01661571" y3="-0.07322742" z3="6.0879286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.95301928" y3="-1.62497011" z3="8.08355934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8570952" y3="-2.02283214" z3="7.58710475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21418342" y3="-1.46806851" z3="9.15366743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85080787" y3="-2.69744212" z3="8.02417017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.1916469" y3="-3.61156254" z3="8.55515149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96309456" y3="-2.32998145" z3="8.57625954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45467657" y3="-3.06169033" z3="6.59451479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.03082325" y3="-2.16327467" z3="6.11281221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36989644" y3="-3.28917463" z3="6.01975434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.46755758" y3="-4.22421627" z3="6.46560403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.32309798" y3="-4.44872001" z3="5.39159968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.90891393" y3="-5.13711272" z3="6.91248402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89811377" y3="-3.96392876" z3="7.10190821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35044501" y3="-3.04227882" z3="6.69213372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.81868703" y3="-3.83387043" z3="8.19531549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59877415" y3="-4.79808652" z3="6.91376427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87273523" y3="-0.74104359" z3="5.46126902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61305735" y3="-0.32223874" z3="7.41707729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73830798" y3="0.22479223" z3="7.79318665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71052137" y3="2.76927038" z3="7.64196368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89393009" y3="2.51520594" z3="6.5813762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79179188" y3="3.37644607" z3="7.68053309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56378282" y3="3.36909032" z3="8.00658753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52814863" y3="1.49573388" z3="8.46617817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42222405" y3="1.75891857" z3="9.53653148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44413951" y3="0.87816208" z3="8.39363567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32491903" y3="0.64779927" z3="8.02231166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35167245" y3="0.50002065" z3="6.92741977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39311106" y3="-0.3574967" z3="8.47308815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99548198" y3="1.27137297" z3="8.43112781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66643402" y3="2.41127466" z3="8.0990134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56125771" y3="0.82307631" z3="9.36309194">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3769,-.9894,3.3408;-2.4085,-1.1061,3.7172;-.7308,-1.6587,3.9378;-1.3339,-1.3303,2.289;-.9152,.4615,3.4638;-1.5227,1.0918,2.7853;.1302,.5479,3.1062;-1.0061,1.0544,4.8756;-.5374,2.057,4.8474;-.3932,.4505,5.573;-2.433,1.1878,5.437;-3.1225,1.4846,4.6243;-2.4569,1.9896,6.1983;-3.0166,-.0732,6.0879;-2.953,-1.625,8.0836;-3.8571,-2.0228,7.5871;-3.2142,-1.4681,9.1537;-1.8508,-2.6974,8.0242;-2.1916,-3.6116,8.5552;-.9631,-2.33,8.5763;-1.4547,-3.0617,6.5945;-1.0308,-2.1633,6.1128;-2.3699,-3.2892,6.0198;-.4676,-4.2242,6.4656;-.3231,-4.4487,5.3916;-.9089,-5.1371,6.9125;.8981,-3.9639,7.1019;1.3504,-3.0423,6.6921;.8187,-3.8339,8.1953;1.5988,-4.7981,6.9138;-3.8727,-.741,5.4613;-2.6131,-.3222,7.4171;-1.7383,.2248,7.7932;-6.7105,2.7693,7.642;-6.8939,2.5152,6.5814;-5.7918,3.3764,7.6805;-7.5638,3.3691,8.0066;-6.5281,1.4957,8.4662;-6.4222,1.7589,9.5365;-7.4441,.8782,8.3936;-5.3249,.6478,8.0223;-5.3517,.5,6.9274;-5.3931,-.3575,8.4731;-3.9955,1.2714,8.4311;-3.6664,2.4113,8.099;-3.5613,.8231,9.3631;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722433150269</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">0.002061356716 0.000398779238 0.027550916349 0.008519429753</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">-0.006487393 -0.000345566 0.000048047 0.000213636 0.000372540 0.000451452 0.000746027 0.001271937 0.001585764 0.001965568 0.002843701 0.003318585 0.004585152 0.005298479 0.005783116 0.006008232 0.006342198 0.007325765 0.008457929 0.009379615 0.010417909 0.012562248 0.014105389 0.015435404 0.016214796 0.019562969 0.024636153 0.025152266 0.027422110 0.032930662 0.033626807 0.034113475 0.036573583 0.038420986 0.039693590 0.044891590 0.045145275 0.047369614 0.049624846 0.050379626 0.051132196 0.052193811 0.052992814 0.053890996 0.054838419 0.056954588 0.057007996 0.057869793 0.063635094 0.069230018 0.070345075 0.071495116 0.072680486 0.073585885 0.076867905 0.078880892 0.079040509 0.082342479 0.084695012 0.088854724 0.092797243 0.096825337 0.099534478 0.102114705 0.108490678 0.110897245 0.113345565 0.115671525 0.117040335 0.131617330 0.134290724 0.137935741 0.139653128 0.142107862 0.146102209 0.150507616 0.158464069 0.169936538 0.170906119 0.174350262 0.180148383 0.180853796 0.193084671 0.207932354 0.212458133 0.214540188 0.222230206 0.236932957 0.253092188 0.256214734 0.307600014 0.317637167 0.349673388 0.392294441 0.415284194 0.451453289 0.500742842 0.513066383 0.566649930 0.597326351 0.628099659 0.635290874 0.676348922 0.735686069 0.742461766 0.746695022 0.753502438 0.765406358 0.770374670 0.784736080 0.785223599 0.786843787 0.797246596 0.803383445 0.805504162 0.814798893 0.835454462 0.837961229 0.850174810 0.858270673 0.860820993 0.870083918 0.889735341 0.897502348 0.902709536 0.906221718 0.911988728 0.922092545 0.925107862 0.976408874 1.388656885 1.454759107</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="-1.3698519" y3="-0.99419551" z3="3.34216793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.39943622" y3="-1.11702761" z3="3.72111898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.71743156" y3="-1.65509917" z3="3.94121781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32591479" y3="-1.34022612" z3="2.29256208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.9191311" y3="0.46103527" z3="3.45671256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53693352" y3="1.0836404" z3="2.7795972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1237106" y3="0.55416368" z3="3.09087596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00592034" y3="1.05912919" z3="4.86727505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54098695" y3="2.06350617" z3="4.83357995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38811077" y3="0.45977957" z3="5.56442288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43110406" y3="1.18959313" z3="5.43264537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12089433" y3="1.48287849" z3="4.62115126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.45582016" y3="1.99168996" z3="6.19130186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01100818" y3="-0.07306727" z3="6.08442785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94837465" y3="-1.62236885" z3="8.08083734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85198985" y3="-2.02059322" z3="7.58422886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21008717" y3="-1.46427903" z3="9.15061917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84723449" y3="-2.69596434" z3="8.0227522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19068349" y3="-3.61011407" z3="8.55217672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95996776" y3="-2.33023589" z3="8.57699699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44855409" y3="-3.05948662" z3="6.59316232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.01795139" y3="-2.16230965" z3="6.11457281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3632598" y3="-3.2806629" z3="6.01468387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.46739014" y3="-4.22711409" z3="6.46588146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31613058" y3="-4.44744426" z3="5.39229365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.91699643" y3="-5.13955253" z3="6.90517272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89436353" y3="-3.97762824" z3="7.11376082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35658306" y3="-3.05805685" z3="6.70996049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80633051" y3="-3.84911968" z3="8.20644814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59053811" y3="-4.81631276" z3="6.9299826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86283621" y3="-0.74469713" z3="5.4558855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60783925" y3="-0.32094764" z3="7.4126341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73747431" y3="0.23108418" z3="7.79210585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72034369" y3="2.77379579" z3="7.66168973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90412597" y3="2.53538706" z3="6.59865811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80403065" y3="3.38257792" z3="7.70808401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5788433" y3="3.36864117" z3="8.0320294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53243045" y3="1.49025045" z3="8.46873148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42524883" y3="1.74248237" z3="9.54307725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44576195" y3="0.86881603" z3="8.39022553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32627809" y3="0.65369335" z3="8.01279031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35345724" y3="0.51704749" z3="6.91529818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38860766" y3="-0.35712001" z3="8.45033858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00046549" y3="1.27930305" z3="8.42786667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66951452" y3="2.41774507" z3="8.09779422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56707331" y3="0.82783986" z3="9.35809242">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3699,-.9942,3.3422;-2.3994,-1.117,3.7211;-.7174,-1.6551,3.9412;-1.3259,-1.3402,2.2926;-.9191,.461,3.4567;-1.5369,1.0836,2.7796;.1237,.5542,3.0909;-1.0059,1.0591,4.8673;-.541,2.0635,4.8336;-.3881,.4598,5.5644;-2.4311,1.1896,5.4326;-3.1209,1.4829,4.6212;-2.4558,1.9917,6.1913;-3.011,-.0731,6.0844;-2.9484,-1.6224,8.0808;-3.852,-2.0206,7.5842;-3.2101,-1.4643,9.1506;-1.8472,-2.696,8.0228;-2.1907,-3.6101,8.5522;-.96,-2.3302,8.577;-1.4486,-3.0595,6.5932;-1.018,-2.1623,6.1146;-2.3633,-3.2807,6.0147;-.4674,-4.2271,6.4659;-.3161,-4.4474,5.3923;-.917,-5.1396,6.9052;.8944,-3.9776,7.1138;1.3566,-3.0581,6.71;.8063,-3.8491,8.2064;1.5905,-4.8163,6.93;-3.8628,-.7447,5.4559;-2.6078,-.3209,7.4126;-1.7375,.2311,7.7921;-6.7203,2.7738,7.6617;-6.9041,2.5354,6.5987;-5.804,3.3826,7.7081;-7.5788,3.3686,8.032;-6.5324,1.4903,8.4687;-6.4252,1.7425,9.5431;-7.4458,.8688,8.3902;-5.3263,.6537,8.0128;-5.3535,.517,6.9153;-5.3886,-.3571,8.4503;-4.0005,1.2793,8.4279;-3.6695,2.4177,8.0978;-3.5671,.8278,9.3581;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722434053552</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">0.001904847676 0.000381050147 0.028136189938 0.008511216872</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">-0.006497031 -0.000367523 0.000049598 0.000222885 0.000399635 0.000449600 0.000755145 0.001269643 0.001583363 0.001965452 0.002842076 0.003357838 0.004585269 0.005302644 0.005801663 0.006011732 0.006349523 0.007334090 0.008462298 0.009440969 0.010429965 0.012567010 0.014108679 0.015457985 0.016274475 0.019562963 0.024640426 0.025152585 0.027427520 0.032930492 0.033627226 0.034119095 0.036573646 0.038432310 0.039754991 0.044892115 0.045150028 0.047370920 0.049625887 0.050379926 0.051133855 0.052194371 0.052993200 0.053892433 0.054839282 0.056972319 0.057026987 0.057881391 0.063642792 0.069231009 0.070346671 0.071494548 0.072684592 0.073585939 0.076869379 0.078908765 0.079055342 0.082344200 0.084698072 0.088853914 0.092799781 0.096825378 0.099536301 0.102271563 0.108492089 0.110913319 0.113346494 0.115714657 0.117040327 0.131624036 0.134294785 0.137938389 0.139668176 0.142128011 0.146105838 0.150520048 0.158469658 0.169937484 0.170917715 0.174353273 0.180154881 0.180867238 0.193089667 0.207935626 0.212460158 0.214538744 0.222243498 0.236937833 0.253111338 0.256217436 0.307614722 0.317650671 0.349741534 0.392352527 0.415284062 0.451474681 0.500817332 0.513067157 0.566714861 0.597331342 0.628110769 0.635291589 0.676373667 0.735771909 0.742463865 0.746728311 0.753508450 0.765407234 0.770375280 0.784739662 0.785224109 0.786903285 0.797458612 0.803386944 0.805509116 0.814799560 0.835454513 0.838027391 0.850195247 0.858602792 0.860826255 0.870084152 0.889744998 0.897502474 0.902710161 0.906393143 0.911992119 0.922098826 0.925110815 0.976475032 1.388717144 1.454846789</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="-1.37326919" y3="-0.99198772" z3="3.33252631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40149621" y3="-1.11672924" z3="3.71545436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.71722196" y3="-1.65235463" z3="3.92847533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33258373" y3="-1.33663418" z3="2.28191772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92551621" y3="0.46381938" z3="3.44791792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54460613" y3="1.08621775" z3="2.7730098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1159621" y3="0.55979774" z3="3.08208534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01082073" y3="1.05950215" z3="4.85863303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54780977" y3="2.06469848" z3="4.82511973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39013301" y3="0.46049924" z3="5.55321343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43409762" y3="1.18748182" z3="5.43024533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12981468" y3="1.48377074" z3="4.6229214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.45353549" y3="1.98895397" z3="6.19161603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01010069" y3="-0.07696793" z3="6.08249749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94302981" y3="-1.62394299" z3="8.08102991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84524217" y3="-2.02494083" z3="7.58408796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20642588" y3="-1.46456648" z3="9.15020782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84001415" y3="-2.69538739" z3="8.0259614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18295093" y3="-3.61042523" z3="8.55420308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95485743" y3="-2.32847799" z3="8.58249533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43731214" y3="-3.05668084" z3="6.59708467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.99978685" y3="-2.16037409" z3="6.12313381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3506773" y3="-3.27074837" z3="6.01404648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.46241058" y3="-4.22954831" z3="6.47022138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.3051378" y3="-4.44470658" z3="5.396021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.92114596" y3="-5.14169664" z3="6.9010295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89660567" y3="-3.9925666" z3="7.12973051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36487585" y3="-3.07119044" z3="6.73809668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80258861" y3="-3.87478696" z3="8.22367107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59085739" y3="-4.83228298" z3="6.94208239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86068347" y3="-0.75146422" z3="5.45397496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60421562" y3="-0.32340442" z3="7.41034412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73775012" y3="0.23347838" z3="7.79078313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72375712" y3="2.7839887" z3="7.67522555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91035487" y3="2.55947709" z3="6.60850916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80617855" y3="3.39210296" z3="7.72756739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5767451" y3="3.37306164" z3="8.0587574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53703523" y3="1.48857484" z3="8.46456177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43374519" y3="1.72402134" z3="9.54258739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.4500056" y3="0.86900178" z3="8.37392132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32863549" y3="0.65781077" z3="8.00111433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35275606" y3="0.53602143" z3="6.90290329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39057419" y3="-0.35824274" z3="8.42700241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00579166" y3="1.28174437" z3="8.42643015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67207269" y3="2.42069408" z3="8.09963811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.574561" y3="0.82584536" z3="9.35583153">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3733,-.992,3.3325;-2.4015,-1.1167,3.7155;-.7172,-1.6524,3.9285;-1.3326,-1.3366,2.2819;-.9255,.4638,3.4479;-1.5446,1.0862,2.773;.116,.5598,3.0821;-1.0108,1.0595,4.8586;-.5478,2.0647,4.8251;-.3901,.4605,5.5532;-2.4341,1.1875,5.4302;-3.1298,1.4838,4.6229;-2.4535,1.989,6.1916;-3.0101,-.077,6.0825;-2.943,-1.6239,8.081;-3.8452,-2.0249,7.5841;-3.2064,-1.4646,9.1502;-1.84,-2.6954,8.026;-2.183,-3.6104,8.5542;-.9549,-2.3285,8.5825;-1.4373,-3.0567,6.5971;-.9998,-2.1604,6.1231;-2.3507,-3.2707,6.014;-.4624,-4.2295,6.4702;-.3051,-4.4447,5.396;-.9211,-5.1417,6.901;.8966,-3.9926,7.1297;1.3649,-3.0712,6.7381;.8026,-3.8748,8.2237;1.5909,-4.8323,6.9421;-3.8607,-.7515,5.454;-2.6042,-.3234,7.4103;-1.7378,.2335,7.7908;-6.7238,2.784,7.6752;-6.9104,2.5595,6.6085;-5.8062,3.3921,7.7276;-7.5767,3.3731,8.0588;-6.537,1.4886,8.4646;-6.4337,1.724,9.5426;-7.45,.869,8.3739;-5.3286,.6578,8.0011;-5.3528,.536,6.9029;-5.3906,-.3582,8.427;-4.0058,1.2817,8.4264;-3.6721,2.4207,8.0996;-3.5746,.8258,9.3558;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722438056511</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">0.001718516871 0.000345767346 0.027548062727 0.008502390830</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">-0.005871383 -0.000288043 0.000038694 0.000132851 0.000246257 0.000313935 0.000746842 0.001105148 0.001544876 0.001944313 0.002778006 0.003408465 0.004578987 0.005237831 0.005825607 0.005960645 0.006356207 0.007323335 0.008452465 0.009458210 0.010436684 0.012566957 0.014107307 0.015481078 0.016378064 0.019564259 0.024644719 0.025154616 0.027436031 0.032938779 0.033623500 0.034122203 0.036567271 0.038445981 0.039765162 0.044891709 0.045151790 0.047363755 0.049622170 0.050379318 0.051134029 0.052197193 0.052994863 0.053892743 0.054836698 0.056981085 0.057048048 0.057896569 0.063609057 0.069231941 0.070348339 0.071493903 0.072683022 0.073590252 0.076873332 0.078933721 0.079087636 0.082350232 0.084700354 0.088830930 0.092794143 0.096825090 0.099535572 0.102474042 0.108489948 0.110940153 0.113347474 0.115779014 0.117045300 0.131633996 0.134298299 0.137959523 0.139688830 0.142141874 0.146102715 0.150522285 0.158462718 0.169936018 0.170912769 0.174345261 0.180134017 0.180859373 0.193082910 0.207943193 0.212460923 0.214499036 0.222270734 0.236941148 0.253087802 0.256236633 0.307608529 0.317666645 0.349815791 0.392314264 0.415277553 0.451516200 0.500885384 0.513064937 0.566770909 0.597330791 0.628113047 0.635258234 0.676397063 0.735836181 0.742461924 0.746750985 0.753524164 0.765408698 0.770375995 0.784740701 0.785224420 0.786896218 0.797842404 0.803388055 0.805520370 0.814800307 0.835454966 0.838079321 0.850222330 0.858866184 0.860830348 0.870084844 0.889746267 0.897500228 0.902709188 0.906554788 0.911988774 0.922119141 0.925108276 0.976547804 1.388825766 1.454888686</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="-1.37472306" y3="-0.98423115" z3="3.32640338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40226567" y3="-1.11422652" z3="3.70864577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.71623885" y3="-1.64157585" z3="3.92257592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33155997" y3="-1.32825197" z3="2.27602876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93353831" y3="0.47373219" z3="3.44212528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55855281" y3="1.09360703" z3="2.76938883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10705574" y3="0.57538687" z3="3.07215729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01901703" y3="1.06726756" z3="4.85436071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.56240122" y3="2.07549601" z3="4.82140358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39371557" y3="0.47093766" z3="5.54713024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.44253427" y3="1.18432747" z3="5.42677631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.13910865" y3="1.47245633" z3="4.61906402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.46890095" y3="1.9866582" z3="6.1849489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00905586" y3="-0.08422509" z3="6.08055737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.93537223" y3="-1.62778584" z3="8.08089132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8395077" y3="-2.02980084" z3="7.58738216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.19584406" y3="-1.46489371" z3="9.15065029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83276981" y3="-2.70043894" z3="8.02668393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.17547082" y3="-3.61419557" z3="8.55739114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94677877" y3="-2.33251598" z3="8.5815884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43075939" y3="-3.06570383" z3="6.59861209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.99260201" y3="-2.17095022" z3="6.12221388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34416658" y3="-3.2806411" z3="6.01609494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45643244" y3="-4.23945657" z3="6.47645712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29226499" y3="-4.45383299" z3="5.40346046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.91855106" y3="-5.15146973" z3="6.90385957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89787851" y3="-4.00400348" z3="7.14522848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37019468" y3="-3.0819593" z3="6.75839113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79500726" y3="-3.88763003" z3="8.23798695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.5924761" y3="-4.84389988" z3="6.96136108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85724404" y3="-0.76310569" z3="5.45298779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59776362" y3="-0.32990062" z3="7.40527464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73657767" y3="0.23437917" z3="7.78746018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7217267" y3="2.7950516" z3="7.68595805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91050861" y3="2.58702515" z3="6.61731834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8022435" y3="3.39801608" z3="7.74566555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.57527117" y3="3.38443476" z3="8.07520716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53916117" y3="1.48983333" z3="8.45945405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43774305" y3="1.71404707" z3="9.54118536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45231501" y3="0.87116199" z3="8.35985253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33008154" y3="0.66494007" z3="7.98957129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35068928" y3="0.5542595" z3="6.88942321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39190203" y3="-0.35598381" z3="8.40243166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01027569" y3="1.28535002" z3="8.42695464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66912737" y3="2.42218597" z3="8.1068257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58181856" y3="0.82058091" z3="9.35249878">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3747,-.9842,3.3264;-2.4023,-1.1142,3.7086;-.7162,-1.6416,3.9226;-1.3316,-1.3283,2.276;-.9335,.4737,3.4421;-1.5586,1.0936,2.7694;.1071,.5754,3.0722;-1.019,1.0673,4.8544;-.5624,2.0755,4.8214;-.3937,.4709,5.5471;-2.4425,1.1843,5.4268;-3.1391,1.4725,4.6191;-2.4689,1.9867,6.1849;-3.0091,-.0842,6.0806;-2.9354,-1.6278,8.0809;-3.8395,-2.0298,7.5874;-3.1958,-1.4649,9.1507;-1.8328,-2.7004,8.0267;-2.1755,-3.6142,8.5574;-.9468,-2.3325,8.5816;-1.4308,-3.0657,6.5986;-.9926,-2.171,6.1222;-2.3442,-3.2806,6.0161;-.4564,-4.2395,6.4765;-.2923,-4.4538,5.4035;-.9186,-5.1515,6.9039;.8979,-4.004,7.1452;1.3702,-3.082,6.7584;.795,-3.8876,8.238;1.5925,-4.8439,6.9614;-3.8572,-.7631,5.453;-2.5978,-.3299,7.4053;-1.7366,.2344,7.7875;-6.7217,2.7951,7.686;-6.9105,2.587,6.6173;-5.8022,3.398,7.7457;-7.5753,3.3844,8.0752;-6.5392,1.4898,8.4595;-6.4377,1.714,9.5412;-7.4523,.8712,8.3599;-5.3301,.6649,7.9896;-5.3507,.5543,6.8894;-5.3919,-.356,8.4024;-4.0103,1.2854,8.427;-3.6691,2.4222,8.1068;-3.5818,.8206,9.3525;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722433877277</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">0.001695333261 0.000373189670 0.028177757168 0.008498161767</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">-0.005833751 -0.000077325 0.000029062 0.000060793 0.000264238 0.000307570 0.000745916 0.001151718 0.001546863 0.001961940 0.002782880 0.003465260 0.004578508 0.005243645 0.005859656 0.005960421 0.006377718 0.007322958 0.008452065 0.009464723 0.010438861 0.012574756 0.014106899 0.015488316 0.016437692 0.019565858 0.024643705 0.025154738 0.027436234 0.032943418 0.033625663 0.034123702 0.036567646 0.038450484 0.039851059 0.044892120 0.045152194 0.047374636 0.049622391 0.050379317 0.051135197 0.052197183 0.052995531 0.053893849 0.054835577 0.056985762 0.057050220 0.057907626 0.063614356 0.069234261 0.070350389 0.071495385 0.072685149 0.073593606 0.076874098 0.078935681 0.079115759 0.082353655 0.084704533 0.088831000 0.092796622 0.096826320 0.099535805 0.102646807 0.108490658 0.110962523 0.113350398 0.115820684 0.117048420 0.131640337 0.134302585 0.137975651 0.139693421 0.142163058 0.146104779 0.150536910 0.158469991 0.169938307 0.170923281 0.174355366 0.180153299 0.180869339 0.193083904 0.207948930 0.212462366 0.214499788 0.222283272 0.236950468 0.253101843 0.256242892 0.307614868 0.317687555 0.349884004 0.392406048 0.415289004 0.451553207 0.500938447 0.513067835 0.566808173 0.597332339 0.628115253 0.635288539 0.676445518 0.735970624 0.742461983 0.746785944 0.753537909 0.765410326 0.770382354 0.784747028 0.785224696 0.786999852 0.797998722 0.803389472 0.805533768 0.814800186 0.835455412 0.838124732 0.850261926 0.859218109 0.860844449 0.870085155 0.889746231 0.897502928 0.902710555 0.906760895 0.912003563 0.922192195 0.925116949 0.976610943 1.388958995 1.454915556</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="-1.39132091" y3="-0.98869789" z3="3.32364629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42149041" y3="-1.10409732" z3="3.70381317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7444166" y3="-1.65780156" z3="3.91953985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35129476" y3="-1.33043794" z3="2.27230498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.928222" y3="0.46202638" z3="3.4440801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54149348" y3="1.0928668" z3="2.77097746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11463793" y3="0.54861809" z3="3.07766947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00804" y3="1.05405855" z3="4.85718593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53908092" y3="2.05664634" z3="4.82628201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39039761" y3="0.44915639" z3="5.54937716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43054563" y3="1.18711985" z3="5.4293502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12438662" y3="1.48417248" z3="4.62183988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44848467" y3="1.98882463" z3="6.18926565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00945963" y3="-0.0764051" z3="6.08148549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94257503" y3="-1.62615972" z3="8.07720445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84372662" y3="-2.02694683" z3="7.57759133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20892398" y3="-1.46688871" z3="9.14596348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83872335" y3="-2.69740798" z3="8.02506381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18399638" y3="-3.61398061" z3="8.54908046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95651511" y3="-2.33151144" z3="8.58724298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4280428" y3="-3.05506761" z3="6.59746337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98692916" y3="-2.15787746" z3="6.12854931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.33816725" y3="-3.26665863" z3="6.0085753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.4533293" y3="-4.22825791" z3="6.47387731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28903469" y3="-4.44097374" z3="5.4005956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.91527412" y3="-5.1409153" z3="6.89968167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90088621" y3="-3.99356878" z3="7.14282591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3737763" y3="-3.07280532" z3="6.75481297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.79851431" y3="-3.87572795" z3="8.23552144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59474685" y3="-4.83435945" z3="6.96012028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86258125" y3="-0.74778881" z3="5.45273101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6015078" y3="-0.32644169" z3="7.40678528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73648067" y3="0.23141383" z3="7.78949046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72404654" y3="2.78790283" z3="7.68311941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90768111" y3="2.57369053" z3="6.61473501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80677805" y3="3.39454432" z3="7.74347512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58023587" y3="3.37503861" z3="8.06707587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53992228" y3="1.48664387" z3="8.46228704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43990754" y3="1.71472386" z3="9.54265153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45221033" y3="0.86673455" z3="8.3641504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32980639" y3="0.66079179" z3="7.99701293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35123102" y3="0.54304931" z3="6.89790346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39060029" y3="-0.35733517" z3="8.41698071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.009347" y3="1.28463205" z3="8.42851276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67246079" y3="2.42244243" z3="8.10531286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57786245" y3="0.82347164" z3="9.3546771">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3913,-.9887,3.3236;-2.4215,-1.1041,3.7038;-.7444,-1.6578,3.9195;-1.3513,-1.3304,2.2723;-.9282,.462,3.4441;-1.5415,1.0929,2.771;.1146,.5486,3.0777;-1.008,1.0541,4.8572;-.5391,2.0566,4.8263;-.3904,.4492,5.5494;-2.4305,1.1871,5.4294;-3.1244,1.4842,4.6218;-2.4485,1.9888,6.1893;-3.0095,-.0764,6.0815;-2.9426,-1.6262,8.0772;-3.8437,-2.0269,7.5776;-3.2089,-1.4669,9.146;-1.8387,-2.6974,8.0251;-2.184,-3.614,8.5491;-.9565,-2.3315,8.5872;-1.428,-3.0551,6.5975;-.9869,-2.1579,6.1285;-2.3382,-3.2667,6.0086;-.4533,-4.2283,6.4739;-.289,-4.441,5.4006;-.9153,-5.1409,6.8997;.9009,-3.9936,7.1428;1.3738,-3.0728,6.7548;.7985,-3.8757,8.2355;1.5947,-4.8344,6.9601;-3.8626,-.7478,5.4527;-2.6015,-.3264,7.4068;-1.7365,.2314,7.7895;-6.724,2.7879,7.6831;-6.9077,2.5737,6.6147;-5.8068,3.3945,7.7435;-7.5802,3.375,8.0671;-6.5399,1.4866,8.4623;-6.4399,1.7147,9.5427;-7.4522,.8667,8.3642;-5.3298,.6608,7.997;-5.3512,.543,6.8979;-5.3906,-.3573,8.417;-4.0093,1.2846,8.4285;-3.6725,2.4224,8.1053;-3.5779,.8235,9.3547;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722444465781</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">0.000665694665 0.000131876654 0.022166138196 0.008471577931</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">-0.005501232 -0.000097600 -0.000009407 0.000042151 0.000212907 0.000350493 0.000743083 0.001143667 0.001533029 0.001961517 0.002748507 0.003477752 0.004579004 0.005227910 0.005868026 0.005959630 0.006386259 0.007320618 0.008448952 0.009454992 0.010439104 0.012578393 0.014107652 0.015498940 0.016456615 0.019569269 0.024640593 0.025154756 0.027434708 0.032947376 0.033630118 0.034124778 0.036568464 0.038450948 0.039884049 0.044893602 0.045152372 0.047381088 0.049621692 0.050379386 0.051136059 0.052198222 0.052995934 0.053889978 0.054832958 0.056990898 0.057057065 0.057922212 0.063574585 0.069234673 0.070352992 0.071499084 0.072686777 0.073594420 0.076878410 0.078938239 0.079150662 0.082354228 0.084710289 0.088828792 0.092800320 0.096828379 0.099535964 0.102765591 0.108491900 0.110974449 0.113351866 0.115864853 0.117054779 0.131643512 0.134303656 0.137983929 0.139697681 0.142179127 0.146104093 0.150551438 0.158468336 0.169937658 0.170928088 0.174361153 0.180155620 0.180866516 0.193090975 0.207970794 0.212458319 0.214501478 0.222288465 0.236964319 0.253133516 0.256225935 0.307630886 0.317713486 0.349937939 0.392424422 0.415289763 0.451569608 0.500955863 0.513071864 0.566822436 0.597335221 0.628118557 0.635294104 0.676470506 0.736074315 0.742462700 0.746804834 0.753542711 0.765411325 0.770385925 0.784751870 0.785227458 0.787065725 0.798089529 0.803393652 0.805538735 0.814801709 0.835455424 0.838134368 0.850274280 0.859444667 0.860858709 0.870085705 0.889747394 0.897504859 0.902711502 0.906855726 0.912009715 0.922240298 0.925118811 0.976642477 1.388997669 1.454924501</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="-1.40900094" y3="-0.98367477" z3="3.31293308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43871636" y3="-1.09630027" z3="3.6958071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.76350031" y3="-1.65842094" z3="3.90435325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37332892" y3="-1.32055364" z3="2.25962948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93948425" y3="0.46446557" z3="3.43926835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55136401" y3="1.10140883" z3="2.77094144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10261929" y3="0.54885717" z3="3.07156755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01333801" y3="1.04929613" z3="4.85536625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.541768" y3="2.05072601" z3="4.82827527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3950024" y3="0.4392244" z3="5.54241797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43336113" y3="1.1833403" z3="5.43380061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.13072864" y3="1.48572937" z3="4.63045325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44566008" y3="1.98215207" z3="6.19763532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01145909" y3="-0.08160845" z3="6.08341489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94407976" y3="-1.63399703" z3="8.07707004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84158349" y3="-2.03723955" z3="7.57381976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21469338" y3="-1.47757414" z3="9.1448488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83624088" y3="-2.70069108" z3="8.0272162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.17968552" y3="-3.61932184" z3="8.54886177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95749042" y3="-2.33226546" z3="8.59278525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41932122" y3="-3.05506749" z3="6.6004962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97819323" y3="-2.15627929" z3="6.1341935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.32689706" y3="-3.2680837" z3="6.00798459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.44158428" y3="-4.22621654" z3="6.4790986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27152642" y3="-4.43633858" z3="5.40589043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.90414727" y3="-5.14082396" z3="6.90048886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90936089" y3="-3.99064484" z3="7.15555378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38261872" y3="-3.06786242" z3="6.77243113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80173293" y3="-3.87589584" z3="8.24855261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60577518" y3="-4.82986954" z3="6.97393073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86258396" y3="-0.75373381" z3="5.45292575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60509935" y3="-0.33206511" z3="7.40974722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74023874" y3="0.22537282" z3="7.79298983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71272082" y3="2.80006533" z3="7.68442236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89066034" y3="2.59585667" z3="6.61232097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79257942" y3="3.40199753" z3="7.75581366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56666434" y3="3.38799561" z3="8.06956664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54007621" y3="1.49046079" z3="8.45343718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44590307" y3="1.70760327" z3="9.53651973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45513814" y3="0.87709048" z3="8.3436077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33146486" y3="0.66161259" z3="7.98773112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34876997" y3="0.55335394" z3="6.88792884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39905801" y3="-0.35977417" z3="8.39982394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00991421" y3="1.27567041" z3="8.42986112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66600133" y3="2.4143385" z3="8.11464963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58704795" y3="0.80814091" z3="9.35745651">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.409,-.9837,3.3129;-2.4387,-1.0963,3.6958;-.7635,-1.6584,3.9044;-1.3733,-1.3206,2.2596;-.9395,.4645,3.4393;-1.5514,1.1014,2.7709;.1026,.5489,3.0716;-1.0133,1.0493,4.8554;-.5418,2.0507,4.8283;-.395,.4392,5.5424;-2.4334,1.1833,5.4338;-3.1307,1.4857,4.6305;-2.4457,1.9822,6.1976;-3.0115,-.0816,6.0834;-2.9441,-1.634,8.0771;-3.8416,-2.0372,7.5738;-3.2147,-1.4776,9.1448;-1.8362,-2.7007,8.0272;-2.1797,-3.6193,8.5489;-.9575,-2.3323,8.5928;-1.4193,-3.0551,6.6005;-.9782,-2.1563,6.1342;-2.3269,-3.2681,6.008;-.4416,-4.2262,6.4791;-.2715,-4.4363,5.4059;-.9041,-5.1408,6.9005;.9094,-3.9906,7.1556;1.3826,-3.0679,6.7724;.8017,-3.8759,8.2486;1.6058,-4.8299,6.9739;-3.8626,-.7537,5.4529;-2.6051,-.3321,7.4097;-1.7402,.2254,7.793;-6.7127,2.8001,7.6844;-6.8907,2.5959,6.6123;-5.7926,3.402,7.7558;-7.5667,3.388,8.0696;-6.5401,1.4905,8.4534;-6.4459,1.7076,9.5365;-7.4551,.8771,8.3436;-5.3315,.6616,7.9877;-5.3488,.5534,6.8879;-5.3991,-.3598,8.3998;-4.0099,1.2757,8.4299;-3.666,2.4143,8.1146;-3.587,.8081,9.3575;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722440620659</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">0.001011195691 0.000218403695 0.032158918443 0.008511727312</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">-0.005458839 -0.000174647 0.000025562 0.000088236 0.000206488 0.000418288 0.000744100 0.001149118 0.001524841 0.001961484 0.002740700 0.003483892 0.004580352 0.005230159 0.005870138 0.005960014 0.006389702 0.007320033 0.008444310 0.009464659 0.010445073 0.012579229 0.014107986 0.015506669 0.016474831 0.019569639 0.024639678 0.025154599 0.027435632 0.032947851 0.033630598 0.034125815 0.036569528 0.038456218 0.039888558 0.044895664 0.045153927 0.047382360 0.049621551 0.050380032 0.051136017 0.052198474 0.052996868 0.053891007 0.054832865 0.056992388 0.057057816 0.057925301 0.063572959 0.069236522 0.070353721 0.071500138 0.072688286 0.073597712 0.076879046 0.078937584 0.079143559 0.082355370 0.084710636 0.088829249 0.092801546 0.096828524 0.099535963 0.102789495 0.108492559 0.110981363 0.113352769 0.115865482 0.117056140 0.131645799 0.134307178 0.137986070 0.139700197 0.142198401 0.146104002 0.150557932 0.158468416 0.169937751 0.170930232 0.174363660 0.180156800 0.180865809 0.193091690 0.207979072 0.212459675 0.214499284 0.222290293 0.236974938 0.253158551 0.256254571 0.307633587 0.317722780 0.349960639 0.392425937 0.415289860 0.451583221 0.500967881 0.513077919 0.566826924 0.597338111 0.628118647 0.635305616 0.676479380 0.736099833 0.742462882 0.746810963 0.753544736 0.765411423 0.770386746 0.784753146 0.785228390 0.787072536 0.798130839 0.803396495 0.805541240 0.814802443 0.835455406 0.838136751 0.850276751 0.859513319 0.860859030 0.870085840 0.889747468 0.897505102 0.902711441 0.906865660 0.912010509 0.922257366 0.925122331 0.976683672 1.389045836 1.454943020</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="-1.41717036" y3="-0.98674929" z3="3.31616083">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-2.44624238" y3="-1.09719666" z3="3.70053139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.77269769" y3="-1.6650399" z3="3.90436969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.38446124" y3="-1.32099736" z3="2.26222521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94267258" y3="0.45964186" z3="3.44481337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55565286" y3="1.09998991" z3="2.78018949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09872665" y3="0.54151082" z3="3.07227226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00956476" y3="1.04192567" z3="4.86296689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.5324418" y3="2.04083379" z3="4.83684828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39288201" y3="0.42699407" z3="5.54727671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42788455" y3="1.18282524" z3="5.44391093">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        </atom>
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                        </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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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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="-2.6132482" y3="-0.33034383" z3="7.42066782">
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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>
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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">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58947515" y3="0.80104036" z3="9.36498801">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4172,-.9867,3.3162;-2.4462,-1.0972,3.7005;-.7727,-1.665,3.9044;-1.3845,-1.321,2.2622;-.9427,.4596,3.4448;-1.5557,1.1,2.7802;.0987,.5415,3.0723;-1.0096,1.0419,4.863;-.5324,2.0408,4.8368;-.3929,.427,5.5473;-2.4279,1.1828,5.4439;-3.1233,1.4897,4.6418;-2.4367,1.9794,6.209;-3.0113,-.0805,6.0911;-2.951,-1.636,8.082;-3.8491,-2.0375,7.5776;-3.2209,-1.4838,9.1507;-1.8419,-2.7018,8.0269;-2.1848,-3.623,8.5441;-.9636,-2.3353,8.5947;-1.4237,-3.0499,6.599;-.9865,-2.1478,6.1356;-2.3302,-3.2649,6.006;-.4407,-4.2162,6.4731;-.2742,-4.4248,5.3993;-.8967,-5.1332,6.8961;.9119,-3.9743,7.1433;1.3786,-3.0492,6.7583;.8087,-3.8609,8.2365;1.6116,-4.8098,6.9579;-3.8601,-.7518,5.4579;-2.6132,-.3303,7.4207;-1.7446,.2217,7.804;-6.702,2.7953,7.6652;-6.8751,2.5787,6.5957;-5.7808,3.3951,7.7336;-7.5583,3.39,8.0374;-6.536,1.4951,8.4503;-6.4413,1.7249,9.5302;-7.4538,.8842,8.3477;-5.3315,.6561,7.9942;-5.3489,.5383,6.8952;-5.406,-.3615,8.4145;-4.0054,1.2652,8.4327;-3.6605,2.4044,8.119;-3.5895,.801,9.365;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722441670966</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">0.001041631211 0.000207799829 0.027526668041 0.008518496657</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">-0.005496156 -0.000058305 0.000024620 0.000135524 0.000200011 0.000407564 0.000747120 0.001147778 0.001521217 0.001964540 0.002741887 0.003485335 0.004580241 0.005229854 0.005873701 0.005960311 0.006392919 0.007320347 0.008444101 0.009472386 0.010448796 0.012579184 0.014107766 0.015510017 0.016508395 0.019571698 0.024639553 0.025155489 0.027437015 0.032948281 0.033630337 0.034127257 0.036569934 0.038457718 0.039889061 0.044898445 0.045154943 0.047384832 0.049621298 0.050381326 0.051136107 0.052198645 0.052996597 0.053891610 0.054832794 0.056994573 0.057057274 0.057927605 0.063567984 0.069236706 0.070354508 0.071500707 0.072688593 0.073599123 0.076879659 0.078938865 0.079142258 0.082358250 0.084710166 0.088829492 0.092803968 0.096828576 0.099535923 0.102816005 0.108492825 0.110989335 0.113353589 0.115868044 0.117057699 0.131649702 0.134308188 0.137987652 0.139705094 0.142202788 0.146102964 0.150561531 0.158468504 0.169937697 0.170935941 0.174366023 0.180156648 0.180866576 0.193091341 0.207977139 0.212458481 0.214498436 0.222295188 0.236974278 0.253179388 0.256264739 0.307632658 0.317728050 0.349991710 0.392425614 0.415289982 0.451607793 0.500991842 0.513084264 0.566838377 0.597343360 0.628119604 0.635310026 0.676493172 0.736100039 0.742463478 0.746825548 0.753546806 0.765411312 0.770387849 0.784757300 0.785228391 0.787078144 0.798144368 0.803408434 0.805546669 0.814802665 0.835456128 0.838143382 0.850277885 0.859586631 0.860859193 0.870086686 0.889748719 0.897505398 0.902712376 0.906902016 0.912010755 0.922273935 0.925124782 0.976732658 1.389138984 1.454966323</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="-1.40079018" y3="-0.99057353" z3="3.32798996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42784994" y3="-1.10861802" z3="3.71605478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74784837" y3="-1.66123936" z3="3.91562206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36897457" y3="-1.3277215" z3="2.27471145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93889496" y3="0.46012226" z3="3.45101967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55719877" y3="1.09284717" z3="2.78490156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10094133" y3="0.5496534" z3="3.07830466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00930123" y3="1.04649457" z3="4.86674431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.5362218" y3="2.04705195" z3="4.83758078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39049393" y3="0.43641698" z3="5.55326485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42782367" y3="1.1849747" z3="5.44759295">
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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="C" id="a15" x3="-2.95198328" y3="-1.63382155" z3="8.08555927">
                           <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="-3.21912813" y3="-1.4821112" z3="9.15463374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84493816" y3="-2.70108009" z3="8.02689813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18591583" y3="-3.62028984" z3="8.54894446">
                           <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="-1.43683113" y3="-3.05386527" z3="6.59732748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45080902" y3="-4.21732272" z3="6.46805258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29323754" y3="-4.43021307" z3="5.39361596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.8998386" y3="-5.13414878" z3="6.89901571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.907114" y3="-3.96764951" z3="7.12491094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36784535" y3="-3.04309829" z3="6.7307648">
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                        </atom>
                        <atom elementType="H" id="a29" x3="0.81356842" y3="-3.8483411" z3="8.21850023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.6075983" y3="-4.80223784" z3="6.93768395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85909287" y3="-0.75010139" z3="5.46085074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61402273" y3="-0.3276694" z3="7.424955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74374326" y3="0.22223856" z3="7.80707551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70204695" y3="2.78782729" z3="7.65141779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87780665" y3="2.556173" z3="6.58449106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78062669" y3="3.38872906" z3="7.71006068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.55629737" y3="3.38666142" z3="8.01929992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53321216" y3="1.49714505" z3="8.45183358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43556233" y3="1.73983294" z3="9.52861728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45126435" y3="0.88508687" z3="8.35876156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32969654" y3="0.65283839" z3="8.0020655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34809588" y3="0.52565559" z3="6.90387498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40508655" y3="-0.36115784" z3="8.43152403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00196044" y3="1.26373911" z3="8.43410991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66088875" y3="2.40405258" z3="8.11671169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58387075" y3="0.80389957" z3="9.36802412">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4008,-.9906,3.328;-2.4278,-1.1086,3.7161;-.7478,-1.6612,3.9156;-1.369,-1.3277,2.2747;-.9389,.4601,3.451;-1.5572,1.0928,2.7849;.1009,.5497,3.0783;-1.0093,1.0465,4.8667;-.5362,2.0471,4.8376;-.3905,.4364,5.5533;-2.4278,1.185,5.4476;-3.1245,1.493,4.646;-2.4364,1.9808,6.2146;-3.0107,-.0785,6.094;-2.952,-1.6338,8.0856;-3.8512,-2.034,7.5831;-3.2191,-1.4821,9.1546;-1.8449,-2.7011,8.0269;-2.1859,-3.6203,8.5489;-.9627,-2.3341,8.5879;-1.4368,-3.0539,6.5973;-1.0066,-2.1523,6.1265;-2.3475,-3.2746,6.0125;-.4508,-4.2173,6.4681;-.2932,-4.4302,5.3936;-.8998,-5.1341,6.899;.9071,-3.9676,7.1249;1.3678,-3.0431,6.7308;.8136,-3.8483,8.2185;1.6076,-4.8022,6.9377;-3.8591,-.7501,5.4609;-2.614,-.3277,7.425;-1.7437,.2222,7.8071;-6.702,2.7878,7.6514;-6.8778,2.5562,6.5845;-5.7806,3.3887,7.7101;-7.5563,3.3867,8.0193;-6.5332,1.4971,8.4518;-6.4356,1.7398,9.5286;-7.4513,.8851,8.3588;-5.3297,.6528,8.0021;-5.3481,.5257,6.9039;-5.4051,-.3612,8.4315;-4.002,1.2637,8.4341;-3.6609,2.4041,8.1167;-3.5839,.8039,9.368;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722442160888</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">0.000825084993 0.000169840043 0.028513302857 0.008489053626</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">-0.005364959 -0.000033880 0.000030121 0.000090844 0.000203263 0.000286185 0.000755818 0.001134939 0.001447331 0.001973322 0.002571345 0.003513920 0.004577658 0.005228046 0.005879485 0.005958843 0.006410840 0.007319378 0.008444245 0.009481380 0.010448164 0.012585381 0.014105654 0.015517606 0.016550393 0.019580667 0.024640248 0.025154088 0.027439018 0.032948260 0.033629065 0.034129587 0.036569707 0.038456921 0.039843137 0.044905568 0.045154840 0.047386677 0.049620860 0.050381570 0.051135443 0.052199193 0.052989535 0.053892403 0.054830057 0.057014220 0.057098399 0.057934609 0.063549904 0.069236755 0.070354288 0.071499784 0.072689713 0.073597223 0.076894954 0.078955619 0.079131888 0.082357584 0.084704411 0.088821854 0.092814224 0.096829374 0.099536426 0.102845085 0.108492139 0.110999789 0.113354573 0.115903666 0.117072186 0.131652036 0.134310757 0.137988314 0.139714287 0.142215108 0.146101227 0.150576454 0.158463384 0.169937718 0.170939285 0.174372136 0.180154059 0.180864567 0.193104380 0.207980276 0.212450610 0.214504319 0.222284876 0.236968854 0.253204293 0.256254116 0.307644507 0.317748276 0.350047613 0.392405797 0.415294017 0.451627993 0.501006570 0.513089240 0.566843804 0.597351882 0.628119594 0.635310629 0.676510770 0.736121721 0.742466931 0.746836535 0.753547186 0.765411782 0.770389880 0.784758184 0.785227535 0.787093344 0.798191619 0.803429517 0.805547722 0.814802397 0.835459191 0.838144792 0.850278450 0.859661674 0.860864848 0.870087672 0.889749192 0.897506339 0.902715777 0.906955267 0.912011535 0.922274026 0.925131829 0.976758784 1.389162550 1.454968036</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="-1.38878589" y3="-0.98998218" z3="3.32667271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41894523" y3="-1.10680176" z3="3.70653683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74089262" y3="-1.65957277" z3="3.92117193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3487579" y3="-1.33006857" z3="2.27469106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92682607" y3="0.46090834" z3="3.4493811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53985982" y3="1.09222007" z3="2.77653644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11623549" y3="0.54839501" z3="3.08404268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00806379" y3="1.05130455" z3="4.8631644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53767123" y3="2.0532762" z3="4.83431919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39217006" y3="0.44474278" z3="5.555544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43128036" y3="1.18623747" z3="5.43325729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12339639" y3="1.48695315" z3="4.62535142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44890572" y3="1.98584158" z3="6.19581279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01436286" y3="-0.07673838" z3="6.08191277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.95257137" y3="-1.63099081" z3="8.07482708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85245161" y3="-2.03065035" z3="7.5724386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.22113014" y3="-1.4744992" z3="9.14323527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8480136" y3="-2.70126763" z3="8.0229214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19178022" y3="-3.61754453" z3="8.54840494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96602226" y3="-2.33352455" z3="8.58391416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43789158" y3="-3.06078752" z3="6.59585642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.00718835" y3="-2.16125323" z3="6.12185276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34745483" y3="-3.28455509" z3="6.01053798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45172695" y3="-4.22486433" z3="6.47381021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29111219" y3="-4.44202383" z3="5.40055524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.90212177" y3="-5.13991224" z3="6.90704376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90429491" y3="-3.97272002" z3="7.13382023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36448967" y3="-3.04837077" z3="6.73941326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.8080945" y3="-3.85188199" z3="8.22715344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60643705" y3="-4.80672333" z3="6.94962422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86844146" y3="-0.74481124" z3="5.45171323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6103932" y3="-0.32877383" z3="7.40918367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.7406491" y3="0.22254431" z3="7.7906507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71298303" y3="2.78713548" z3="7.67196957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89538805" y3="2.56097809" z3="6.60564929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79368158" y3="3.39088264" z3="7.72710378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56826694" y3="3.38115464" z3="8.04781323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53392149" y3="1.49344165" z3="8.46473342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43100152" y3="1.73222918" z3="9.54235064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.44955378" y3="0.87723646" z3="8.37443484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32907366" y3="0.6569773" z3="8.00485297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35288499" y3="0.53132191" z3="6.90633474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39608528" y3="-0.35791581" z3="8.43213326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00293631" y3="1.27467162" z3="8.42990057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66529304" y3="2.41336519" z3="8.1071385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57358417" y3="0.81487255" z3="9.35812227">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3888,-.99,3.3267;-2.4189,-1.1068,3.7065;-.7409,-1.6596,3.9212;-1.3488,-1.3301,2.2747;-.9268,.4609,3.4494;-1.5399,1.0922,2.7765;.1162,.5484,3.084;-1.0081,1.0513,4.8632;-.5377,2.0533,4.8343;-.3922,.4447,5.5555;-2.4313,1.1862,5.4333;-3.1234,1.487,4.6254;-2.4489,1.9858,6.1958;-3.0144,-.0767,6.0819;-2.9526,-1.631,8.0748;-3.8525,-2.0307,7.5724;-3.2211,-1.4745,9.1432;-1.848,-2.7013,8.0229;-2.1918,-3.6175,8.5484;-.966,-2.3335,8.5839;-1.4379,-3.0608,6.5959;-1.0072,-2.1613,6.1219;-2.3475,-3.2846,6.0105;-.4517,-4.2249,6.4738;-.2911,-4.442,5.4006;-.9021,-5.1399,6.907;.9043,-3.9727,7.1338;1.3645,-3.0484,6.7394;.8081,-3.8519,8.2272;1.6064,-4.8067,6.9496;-3.8684,-.7448,5.4517;-2.6104,-.3288,7.4092;-1.7406,.2225,7.7907;-6.713,2.7871,7.672;-6.8954,2.561,6.6056;-5.7937,3.3909,7.7271;-7.5683,3.3812,8.0478;-6.5339,1.4934,8.4647;-6.431,1.7322,9.5424;-7.4496,.8772,8.3744;-5.3291,.657,8.0049;-5.3529,.5313,6.9063;-5.3961,-.3579,8.4321;-4.0029,1.2747,8.4299;-3.6653,2.4134,8.1071;-3.5736,.8149,9.3581;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722443852565</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">0.000694105228 0.000143330853 0.028828188000 0.008629770136</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">-0.005153638 -0.000069430 0.000028879 0.000128868 0.000276282 0.000308766 0.000754197 0.001139034 0.001444400 0.001973620 0.002561304 0.003521510 0.004577105 0.005230370 0.005879715 0.005960037 0.006409747 0.007317123 0.008444974 0.009477510 0.010446701 0.012584004 0.014106116 0.015517051 0.016553946 0.019580071 0.024639956 0.025153988 0.027438471 0.032949004 0.033629418 0.034129648 0.036569750 0.038457559 0.039855785 0.044908495 0.045154595 0.047387783 0.049621079 0.050382002 0.051135443 0.052199894 0.052990070 0.053894126 0.054829653 0.057019031 0.057085195 0.057935641 0.063535370 0.069237472 0.070355028 0.071499427 0.072692580 0.073596618 0.076893573 0.078958173 0.079143246 0.082357453 0.084703386 0.088822232 0.092814659 0.096829155 0.099537613 0.102901241 0.108491948 0.111007172 0.113354706 0.115916213 0.117071918 0.131652447 0.134311890 0.137991843 0.139713340 0.142229675 0.146103328 0.150581204 0.158463657 0.169937193 0.170938509 0.174373388 0.180159865 0.180867151 0.193103570 0.207985807 0.212452158 0.214509880 0.222289521 0.236968092 0.253204945 0.256248069 0.307643548 0.317751836 0.350052749 0.392421457 0.415303743 0.451629418 0.501015557 0.513089967 0.566845270 0.597354536 0.628119848 0.635334798 0.676517263 0.736180472 0.742466849 0.746837978 0.753548258 0.765412300 0.770390061 0.784760221 0.785227690 0.787119118 0.798219777 0.803433097 0.805548889 0.814802682 0.835459967 0.838161890 0.850291705 0.859738285 0.860875614 0.870088253 0.889750211 0.897506669 0.902718560 0.906993990 0.912015269 0.922326414 0.925134436 0.976763781 1.389172442 1.454976217</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="-1.40304336" y3="-0.99079541" z3="3.31831949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43441965" y3="-1.10013457" z3="3.69752714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.76143862" y3="-1.666141" z3="3.91299851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36466996" y3="-1.3298045" z3="2.26588406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93001499" y3="0.45638056" z3="3.44346663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53770452" y3="1.09338715" z3="2.77147654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11367738" y3="0.53698601" z3="3.07921231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00724338" y3="1.04487916" z3="4.85795234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53246169" y3="2.04480818" z3="4.83006036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39325968" y3="0.43471027" z3="5.54870814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42904209" y3="1.18472007" z3="5.4305337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12166352" y3="1.48907972" z3="4.62408723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44198569" y3="1.9837358" z3="6.19411522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01461994" y3="-0.07752085" z3="6.07849172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.95430516" y3="-1.63382344" z3="8.06932296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85044837" y3="-2.03510684" z3="7.56191083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.22887147" y3="-1.47889963" z3="9.13639267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84703909" y3="-2.7014241" z3="8.02228616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19225048" y3="-3.61955362" z3="8.54354068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96940847" y3="-2.33311386" z3="8.58978409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42699587" y3="-3.05694527" z3="6.59682885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.99169125" y3="-2.15647442" z3="6.12857996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3328874" y3="-3.27775856" z3="6.00449488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.44127688" y3="-4.22175296" z3="6.47838231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27232108" y3="-4.43540388" z3="5.40589132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.89609411" y3="-5.13767329" z3="6.90501394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90952026" y3="-3.97343431" z3="7.14996577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37536059" y3="-3.04948181" z3="6.76072883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80386822" y3="-3.85379414" z3="8.24229464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61117211" y3="-4.80867477" z3="6.97083811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86836256" y3="-0.74471216" z3="5.44698862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61144663" y3="-0.33092748" z3="7.40560814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74249056" y3="0.22040899" z3="7.78872734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71398026" y3="2.79680276" z3="7.68981465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89405691" y3="2.58684124" z3="6.61939583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79485001" y3="3.40061791" z3="7.75593197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5686019" y3="3.38444861" z3="8.07407339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53669104" y3="1.49086062" z3="8.46326548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43641404" y3="1.71223045" z3="9.54453971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45222679" y3="0.87667613" z3="8.36116983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33090986" y3="0.66032647" z3="7.99396944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35381121" y3="0.54862349" z3="6.89450383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39753322" y3="-0.3597029" z3="8.40962788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00597987" y3="1.27422815" z3="8.42717024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66451251" y3="2.41304204" z3="8.108951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58054329" y3="0.80971619" z3="9.3550615">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.403,-.9908,3.3183;-2.4344,-1.1001,3.6975;-.7614,-1.6661,3.913;-1.3647,-1.3298,2.2659;-.93,.4564,3.4435;-1.5377,1.0934,2.7715;.1137,.537,3.0792;-1.0072,1.0449,4.858;-.5325,2.0448,4.8301;-.3933,.4347,5.5487;-2.429,1.1847,5.4305;-3.1217,1.4891,4.6241;-2.442,1.9837,6.1941;-3.0146,-.0775,6.0785;-2.9543,-1.6338,8.0693;-3.8504,-2.0351,7.5619;-3.2289,-1.4789,9.1364;-1.847,-2.7014,8.0223;-2.1923,-3.6196,8.5435;-.9694,-2.3331,8.5898;-1.427,-3.0569,6.5968;-.9917,-2.1565,6.1286;-2.3329,-3.2778,6.0045;-.4413,-4.2218,6.4784;-.2723,-4.4354,5.4059;-.8961,-5.1377,6.905;.9095,-3.9734,7.15;1.3754,-3.0495,6.7607;.8039,-3.8538,8.2423;1.6112,-4.8087,6.9708;-3.8684,-.7447,5.447;-2.6114,-.3309,7.4056;-1.7425,.2204,7.7887;-6.714,2.7968,7.6898;-6.8941,2.5868,6.6194;-5.7949,3.4006,7.7559;-7.5686,3.3844,8.0741;-6.5367,1.4909,8.4633;-6.4364,1.7122,9.5445;-7.4522,.8767,8.3612;-5.3309,.6603,7.994;-5.3538,.5486,6.8945;-5.3975,-.3597,8.4096;-4.006,1.2742,8.4272;-3.6645,2.413,8.109;-3.5805,.8097,9.3551;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722443592379</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">0.000733825661 0.000141747007 0.026215354877 0.008490795749</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">-0.005165708 -0.000058220 0.000077835 0.000129872 0.000272305 0.000300929 0.000757133 0.001130796 0.001429256 0.001976515 0.002550672 0.003530079 0.004576513 0.005231892 0.005882433 0.005960886 0.006413437 0.007317648 0.008444411 0.009476226 0.010447007 0.012584187 0.014108051 0.015518642 0.016563124 0.019580978 0.024640623 0.025153960 0.027438782 0.032949655 0.033629625 0.034130230 0.036569909 0.038457862 0.039862922 0.044911159 0.045154859 0.047388938 0.049621580 0.050382799 0.051135419 0.052200727 0.052990720 0.053894348 0.054829683 0.057019246 0.057087740 0.057937188 0.063538859 0.069239693 0.070355501 0.071500595 0.072694655 0.073598328 0.076894135 0.078959763 0.079145622 0.082357676 0.084703904 0.088822024 0.092815806 0.096829182 0.099538413 0.102929421 0.108492366 0.111010899 0.113355524 0.115921775 0.117072208 0.131653521 0.134313219 0.137993635 0.139715552 0.142236763 0.146103727 0.150587655 0.158464951 0.169937573 0.170941144 0.174375137 0.180163208 0.180867409 0.193103591 0.207993585 0.212455120 0.214508731 0.222291531 0.236976690 0.253220056 0.256260834 0.307644464 0.317755746 0.350062593 0.392424927 0.415305524 0.451640947 0.501028185 0.513092088 0.566849164 0.597357871 0.628119971 0.635335352 0.676527730 0.736201721 0.742466969 0.746841801 0.753548874 0.765412318 0.770390635 0.784762471 0.785228446 0.787133624 0.798243653 0.803442481 0.805550467 0.814802927 0.835459913 0.838165693 0.850293745 0.859794644 0.860884647 0.870088520 0.889750399 0.897507347 0.902721575 0.907007595 0.912016466 0.922329052 0.925135412 0.976776231 1.389193959 1.454982298</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="-1.40992373" y3="-0.99140346" z3="3.31682591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43895744" y3="-1.10484538" z3="3.70019283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.76301316" y3="-1.66559788" z3="3.90705304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37482264" y3="-1.32799784" z3="2.26369695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.94130179" y3="0.45693179" z3="3.44246075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55677642" y3="1.09353087" z3="2.77664641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09965497" y3="0.54192868" z3="3.0696637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01020067" y3="1.04162139" z3="4.85955076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53415983" y3="2.04097528" z3="4.83226838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39350384" y3="0.42837509" z3="5.54538616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.42901908" y3="1.18263463" z3="5.4390549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12304459" y3="1.49307434" z3="4.63688635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.43721642" y3="1.97722627" z3="6.20646621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01623096" y3="-0.0813219" z3="6.08179259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.96165484" y3="-1.64343024" z3="8.06814033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85648198" y3="-2.04369968" z3="7.55680036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.23943071" y3="-1.49172803" z3="9.1350295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85259768" y3="-2.7097436" z3="8.02194555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19707075" y3="-3.62877344" z3="8.5420995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97677128" y3="-2.34004793" z3="8.59138513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42849149" y3="-3.06432438" z3="6.5977291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.00192288" y3="-2.16045087" z3="6.12790367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.331606" y3="-3.29582195" z3="6.00531168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.43106077" y3="-4.21983409" z3="6.48197575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.26146993" y3="-4.43506728" z3="5.40976866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.87603383" y3="-5.13924389" z3="6.91187902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9186291" y3="-3.9561252" z3="7.15071934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37180808" y3="-3.0260157" z3="6.76159342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.81509056" y3="-3.8397" z3="8.24377207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.63025472" y3="-4.78245942" z3="6.96836081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86803492" y3="-0.74689713" z3="5.44643248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6177881" y3="-0.33778027" z3="7.41002883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74776307" y3="0.21038307" z3="7.79558291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.69924703" y3="2.80725898" z3="7.6851988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87658173" y3="2.60091878" z3="6.61409861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7763294" y3="3.40426466" z3="7.75607365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.55269259" y3="3.40040208" z3="8.06585392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53412905" y3="1.49898383" z3="8.45674176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43531213" y3="1.71775011" z3="9.53852208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45388088" y3="0.89132963" z3="8.350925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33318398" y3="0.66170316" z3="7.98865263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35353388" y3="0.55509038" z3="6.88835634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40906202" y3="-0.36013905" z3="8.39850291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00470093" y3="1.26345066" z3="8.43013665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65476522" y3="2.40241016" z3="8.12093325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58963861" y3="0.79266099" z3="9.35948957">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4099,-.9914,3.3168;-2.439,-1.1048,3.7002;-.763,-1.6656,3.9071;-1.3748,-1.328,2.2637;-.9413,.4569,3.4425;-1.5568,1.0935,2.7766;.0997,.5419,3.0697;-1.0102,1.0416,4.8596;-.5342,2.041,4.8323;-.3935,.4284,5.5454;-2.429,1.1826,5.4391;-3.123,1.4931,4.6369;-2.4372,1.9772,6.2065;-3.0162,-.0813,6.0818;-2.9617,-1.6434,8.0681;-3.8565,-2.0437,7.5568;-3.2394,-1.4917,9.135;-1.8526,-2.7097,8.0219;-2.1971,-3.6288,8.5421;-.9768,-2.34,8.5914;-1.4285,-3.0643,6.5977;-1.0019,-2.1605,6.1279;-2.3316,-3.2958,6.0053;-.4311,-4.2198,6.482;-.2615,-4.4351,5.4098;-.876,-5.1392,6.9119;.9186,-3.9561,7.1507;1.3718,-3.026,6.7616;.8151,-3.8397,8.2438;1.6303,-4.7825,6.9684;-3.868,-.7469,5.4464;-2.6178,-.3378,7.41;-1.7478,.2104,7.7956;-6.6992,2.8073,7.6852;-6.8766,2.6009,6.6141;-5.7763,3.4043,7.7561;-7.5527,3.4004,8.0659;-6.5341,1.499,8.4567;-6.4353,1.7178,9.5385;-7.4539,.8913,8.3509;-5.3332,.6617,7.9887;-5.3535,.5551,6.8884;-5.4091,-.3601,8.3985;-4.0047,1.2635,8.4301;-3.6548,2.4024,8.1209;-3.5896,.7927,9.3595;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722441309318</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">0.000769289006 0.000151403939 0.025796184951 0.008504083247</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">-0.005173961 0.000051435 0.000064227 0.000138025 0.000274975 0.000333742 0.000757501 0.001141262 0.001430670 0.001980238 0.002551247 0.003546797 0.004577015 0.005231794 0.005887853 0.005963498 0.006416416 0.007318681 0.008445260 0.009477461 0.010450358 0.012584820 0.014110102 0.015518989 0.016584505 0.019583885 0.024640413 0.025153819 0.027440115 0.032949824 0.033629552 0.034131619 0.036570384 0.038459731 0.039861991 0.044917400 0.045156677 0.047389194 0.049622431 0.050386775 0.051135364 0.052201060 0.052994468 0.053896646 0.054830353 0.057020337 0.057088555 0.057939542 0.063540044 0.069242686 0.070355376 0.071500539 0.072701690 0.073603941 0.076894431 0.078959700 0.079145659 0.082357973 0.084704769 0.088822448 0.092818162 0.096829229 0.099539026 0.102941862 0.108492642 0.111013728 0.113355701 0.115923128 0.117073187 0.131655174 0.134316304 0.137993900 0.139721936 0.142244344 0.146102964 0.150591033 0.158465629 0.169937758 0.170945370 0.174376270 0.180163673 0.180868192 0.193104596 0.207992881 0.212458810 0.214506539 0.222291995 0.236984026 0.253222112 0.256276345 0.307644972 0.317755155 0.350064816 0.392433472 0.415307326 0.451672082 0.501065174 0.513093785 0.566855877 0.597369302 0.628120060 0.635346476 0.676546594 0.736209578 0.742467374 0.746846020 0.753549847 0.765412287 0.770390648 0.784770116 0.785229213 0.787133815 0.798322341 0.803462356 0.805552507 0.814803532 0.835460456 0.838169711 0.850299985 0.859820746 0.860886688 0.870088726 0.889751969 0.897507464 0.902722487 0.907016583 0.912016670 0.922341315 0.925139403 0.976789248 1.389212685 1.454982202</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="-1.40019155" y3="-0.98889621" z3="3.32145149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43012087" y3="-1.10308694" z3="3.70267468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75387457" y3="-1.66092456" z3="3.91474679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36231214" y3="-1.32790613" z3="2.26911214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93387171" y3="0.46048643" z3="3.44515316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54682688" y3="1.09449418" z3="2.77488426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1084774" y3="0.54595342" z3="3.07737129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00994639" y3="1.04872333" z3="4.86001951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53785046" y3="2.04989267" z3="4.8313708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39318799" y3="0.44000181" z3="5.54963276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43113575" y3="1.1850791" z3="5.43469864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12495575" y3="1.48848699" z3="4.6293729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.445012" y3="1.98331002" z3="6.1985706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01395803" y3="-0.07862842" z3="6.08222155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.95236523" y3="-1.63474526" z3="8.073226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8502892" y3="-2.03538388" z3="7.56807497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.22403225" y3="-1.47961479" z3="9.14108171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84578282" y3="-2.70314386" z3="8.02337798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18997716" y3="-3.62084951" z3="8.54605948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96636987" y3="-2.33499136" z3="8.58825435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42973071" y3="-3.05961267" z3="6.59711229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.99644027" y3="-2.15922553" z3="6.12693979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.33699044" y3="-3.28149689" z3="6.00748785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.44361792" y3="-4.22386569" z3="6.47683163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27768505" y3="-4.43824812" z3="5.40399726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.89656054" y3="-5.1397665" z3="6.90550944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90896578" y3="-3.97417604" z3="7.14425104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3721204" y3="-3.04939694" z3="6.75407343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.8068039" y3="-3.85546215" z3="8.23703528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61123509" y3="-4.8082556" z3="6.96231009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86684284" y3="-0.74695609" z3="5.45073851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61046867" y3="-0.3317426" z3="7.40918667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.74199151" y3="0.22042394" z3="7.79231176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70992375" y3="2.7951981" z3="7.67853244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89002987" y3="2.57986215" z3="6.60958449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7896377" y3="3.39714518" z3="7.74178322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56422493" y3="3.38707593" z3="8.05835232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53566341" y3="1.49379511" z3="8.45978958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4360337" y3="1.72178006" z3="9.53976752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45200041" y3="0.88026253" z3="8.36060732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33061041" y3="0.65934524" z3="7.99637049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35175815" y3="0.54317181" z3="6.89723293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39976951" y3="-0.35894581" z3="8.41546447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00535586" y3="1.27245058" z3="8.43017691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66314132" y3="2.41115044" z3="8.11290036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58103378" y3="0.80768875" z3="9.35818609">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.4002,-.9889,3.3215;-2.4301,-1.1031,3.7027;-.7539,-1.6609,3.9147;-1.3623,-1.3279,2.2691;-.9339,.4605,3.4452;-1.5468,1.0945,2.7749;.1085,.546,3.0774;-1.0099,1.0487,4.86;-.5379,2.0499,4.8314;-.3932,.44,5.5496;-2.4311,1.1851,5.4347;-3.125,1.4885,4.6294;-2.445,1.9833,6.1986;-3.014,-.0786,6.0822;-2.9524,-1.6347,8.0732;-3.8503,-2.0354,7.5681;-3.224,-1.4796,9.1411;-1.8458,-2.7031,8.0234;-2.19,-3.6208,8.5461;-.9664,-2.335,8.5883;-1.4297,-3.0596,6.5971;-.9964,-2.1592,6.1269;-2.337,-3.2815,6.0075;-.4436,-4.2239,6.4768;-.2777,-4.4382,5.404;-.8966,-5.1398,6.9055;.909,-3.9742,7.1443;1.3721,-3.0494,6.7541;.8068,-3.8555,8.237;1.6112,-4.8083,6.9623;-3.8668,-.747,5.4507;-2.6105,-.3317,7.4092;-1.742,.2204,7.7923;-6.7099,2.7952,7.6785;-6.89,2.5799,6.6096;-5.7896,3.3971,7.7418;-7.5642,3.3871,8.0584;-6.5357,1.4938,8.4598;-6.436,1.7218,9.5398;-7.452,.8803,8.3606;-5.3306,.6593,7.9964;-5.3518,.5432,6.8972;-5.3998,-.3589,8.4155;-4.0054,1.2725,8.4302;-3.6631,2.4112,8.1129;-3.581,.8077,9.3582;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722445067228</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">0.000146617693 0.000032579866 0.027821606901 0.006939192704</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003069206664 0.002046137776</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.004940178 0.000021777 0.000073604 0.000137734 0.000272025 0.000328264 0.000753099 0.001137054 0.001429012 0.001979880 0.002545847 0.003547804 0.004576161 0.005229483 0.005892234 0.005960725 0.006419017 0.007316708 0.008445363 0.009478288 0.010451163 0.012584512 0.014109157 0.015520358 0.016598286 0.019585750 0.024639401 0.025154787 0.027439952 0.032950259 0.033630044 0.034132542 0.036570778 0.038459835 0.039851282 0.044919890 0.045157689 0.047389801 0.049622885 0.050388395 0.051135514 0.052200629 0.052994431 0.053898059 0.054830189 0.057023415 0.057084364 0.057939118 0.063538027 0.069242801 0.070357477 0.071501286 0.072703780 0.073604896 0.076894662 0.078961518 0.079146405 0.082359085 0.084705780 0.088822735 0.092819773 0.096829142 0.099538840 0.102956535 0.108492739 0.111016926 0.113355688 0.115924049 0.117074075 0.131657707 0.134317478 0.137995418 0.139723288 0.142248401 0.146103690 0.150590633 0.158465568 0.169937427 0.170949392 0.174376681 0.180165061 0.180868976 0.193103997 0.207994786 0.212459032 0.214510061 0.222299838 0.236987548 0.253238402 0.256278596 0.307646323 0.317759058 0.350071803 0.392444767 0.415309367 0.451685088 0.501080100 0.513099039 0.566860858 0.597374061 0.628121113 0.635360818 0.676553152 0.736218911 0.742467638 0.746852029 0.753551768 0.765413353 0.770391038 0.784772579 0.785230782 0.787146721 0.798359532 0.803466320 0.805554825 0.814803942 0.835460922 0.838173360 0.850301442 0.859845077 0.860888616 0.870089159 0.889754265 0.897507806 0.902723823 0.907030792 0.912019646 0.922360836 0.925139601 0.976799617 1.389232067 1.454988937</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="-1.39723973" y3="-0.98679556" z3="3.3253455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42631779" y3="-1.10336776" z3="3.70838589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74815396" y3="-1.65779313" z3="3.91701795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36067795" y3="-1.32516238" z3="2.27268688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.9339089" y3="0.46356173" z3="3.44894817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54884973" y3="1.09653833" z3="2.77947158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1078506" y3="0.55134384" z3="3.0803297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.00982685" y3="1.05118982" z3="4.86401636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53865541" y3="2.05278626" z3="4.8355266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39205774" y3="0.44277551" z3="5.55311026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43086826" y3="1.18641596" z3="5.43954979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12585685" y3="1.48917177" z3="4.6346514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44488199" y3="1.98488906" z3="6.20352004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01221553" y3="-0.0772742" z3="6.08809613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94902565" y3="-1.63156624" z3="8.0806241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84938094" y3="-2.03148032" z3="7.57929992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21591756" y3="-1.47634741" z3="9.14961635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84364724" y3="-2.70087758" z3="8.0253165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18663594" y3="-3.61862123" z3="8.548736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96138391" y3="-2.33407821" z3="8.58671083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4342602" y3="-3.05662506" z3="6.59681823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.0005769" y3="-2.15676832" z3="6.12589678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34460601" y3="-3.27537697" z3="6.01058675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.45150491" y3="-4.2231507" z3="6.47096678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.2905488" y3="-4.43637524" z3="5.39713998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.90499453" y3="-5.13859357" z3="6.90016523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90449999" y3="-3.97777568" z3="7.13326484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3686554" y3="-3.05380483" z3="6.74213926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80709308" y3="-3.85983541" z3="8.22661289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60376033" y3="-4.81371981" z3="6.94766755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86477522" y3="-0.74695987" z3="5.45769761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60884682" y3="-0.32845178" z3="7.41568697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73980142" y3="0.22381626" z3="7.79738846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70886152" y3="2.7856041" z3="7.65897267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88815619" y3="2.55544877" z3="6.59259084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78856831" y3="3.38846903" z3="7.71510843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56335649" y3="3.38233949" z3="8.03053071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53438507" y3="1.49454269" z3="8.45768947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43526991" y3="1.73724121" z3="9.53473198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45050341" y3="0.87919387" z3="8.3661314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3288132" y3="0.65457111" z3="8.00551947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34895873" y3="0.52555342" z3="6.90751339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39869626" y3="-0.35900829" z3="8.43625158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00333137" y3="1.27193497" z3="8.43390262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66517756" y3="2.41123006" z3="8.1128512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57633343" y3="0.81164851" z3="9.36310316">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3972,-.9868,3.3253;-2.4263,-1.1034,3.7084;-.7482,-1.6578,3.917;-1.3607,-1.3252,2.2727;-.9339,.4636,3.4489;-1.5488,1.0965,2.7795;.1079,.5513,3.0803;-1.0098,1.0512,4.864;-.5387,2.0528,4.8355;-.3921,.4428,5.5531;-2.4309,1.1864,5.4395;-3.1259,1.4892,4.6347;-2.4449,1.9849,6.2035;-3.0122,-.0773,6.0881;-2.949,-1.6316,8.0806;-3.8494,-2.0315,7.5793;-3.2159,-1.4763,9.1496;-1.8436,-2.7009,8.0253;-2.1866,-3.6186,8.5487;-.9614,-2.3341,8.5867;-1.4343,-3.0566,6.5968;-1.0006,-2.1568,6.1259;-2.3446,-3.2754,6.0106;-.4515,-4.2232,6.471;-.2905,-4.4364,5.3971;-.905,-5.1386,6.9002;.9045,-3.9778,7.1333;1.3687,-3.0538,6.7421;.8071,-3.8598,8.2266;1.6038,-4.8137,6.9477;-3.8648,-.747,5.4577;-2.6088,-.3285,7.4157;-1.7398,.2238,7.7974;-6.7089,2.7856,7.659;-6.8882,2.5554,6.5926;-5.7886,3.3885,7.7151;-7.5634,3.3823,8.0305;-6.5344,1.4945,8.4577;-6.4353,1.7372,9.5347;-7.4505,.8792,8.3661;-5.3288,.6546,8.0055;-5.349,.5256,6.9075;-5.3987,-.359,8.4363;-4.0033,1.2719,8.4339;-3.6652,2.4112,8.1129;-3.5763,.8116,9.3631;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722444729425</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">0.000367614861 0.000079345855 0.014925050265 0.004697395151</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">-0.004782699 0.000035806 0.000065180 0.000100186 0.000181521 0.000332058 0.000763182 0.001133213 0.001411939 0.001976651 0.002512000 0.003553796 0.004573456 0.005228856 0.005893564 0.005959279 0.006424583 0.007318362 0.008446240 0.009476625 0.010448672 0.012585754 0.014111171 0.015522905 0.016602285 0.019587921 0.024639519 0.025155377 0.027440171 0.032950234 0.033629083 0.034133097 0.036570640 0.038459613 0.039835970 0.044923993 0.045156904 0.047389975 0.049622379 0.050388470 0.051135578 0.052200737 0.052994238 0.053896678 0.054827645 0.057028374 0.057091930 0.057938078 0.063540503 0.069242802 0.070358018 0.071502387 0.072706400 0.073605241 0.076898868 0.078967688 0.079156998 0.082356233 0.084704932 0.088820419 0.092823771 0.096829426 0.099539531 0.102982689 0.108492273 0.111020088 0.113355751 0.115935954 0.117079007 0.131657902 0.134318038 0.137994106 0.139724930 0.142252132 0.146102763 0.150596388 0.158466122 0.169936577 0.170951168 0.174377615 0.180166075 0.180864644 0.193107359 0.207998517 0.212457341 0.214507795 0.222302001 0.236987962 0.253240646 0.256280303 0.307649572 0.317765656 0.350078742 0.392439030 0.415310407 0.451694655 0.501091729 0.513100028 0.566864282 0.597379439 0.628121805 0.635356645 0.676563362 0.736226995 0.742469067 0.746857584 0.753551590 0.765413687 0.770391105 0.784775081 0.785231902 0.787151252 0.798390622 0.803476553 0.805556152 0.814803989 0.835462135 0.838176208 0.850302429 0.859870038 0.860894675 0.870089411 0.889754435 0.897507763 0.902723403 0.907044276 0.912019261 0.922359438 0.925138624 0.976803524 1.389241925 1.454989946</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="-1.3994845" y3="-0.98561468" z3="3.322497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42958681" y3="-1.10019446" z3="3.70325804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75327862" y3="-1.65724878" z3="3.9163822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36097275" y3="-1.32492658" z3="2.27024228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93385402" y3="0.46401339" z3="3.44606689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54631177" y3="1.09751037" z3="2.77493283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10878665" y3="0.54979601" z3="3.07944076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.0116153" y3="1.05271332" z3="4.86055449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.54143364" y3="2.05476845" z3="4.83163019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39398705" y3="0.44550125" z3="5.55068231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43331103" y3="1.18636251" z3="5.43464569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12800442" y3="1.48643493" z3="4.62869009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44936835" y3="1.98605248" z3="6.19708665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01289731" y3="-0.0776056" z3="6.08462591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94641548" y3="-1.63083032" z3="8.0777736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84612201" y3="-2.03187808" z3="7.57622098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21430135" y3="-1.47449241" z3="9.14639335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84055239" y3="-2.6997431" z3="8.02480465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18456204" y3="-3.61779913" z3="8.54700316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95974393" y3="-2.33307428" z3="8.58851237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42754899" y3="-3.05458617" z3="6.59715695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98863201" y3="-2.15562947" z3="6.12938739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.33655582" y3="-3.26859105" z3="6.00728916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.44912906" y3="-4.22482118" z3="6.47307603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28373383" y3="-4.43609338" z3="5.39952454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.90864636" y3="-5.13932739" z3="6.89780078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90441235" y3="-3.9868029" z3="7.1428633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37456776" y3="-3.06399033" z3="6.75625498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80165353" y3="-3.87089474" z3="8.23594273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60101959" y3="-4.82523384" z3="6.95907381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86612833" y3="-0.74784131" z3="5.45534947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60666631" y3="-0.32867012" z3="7.41103623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73893367" y3="0.2257471" z3="7.7925288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71229021" y3="2.78825187" z3="7.66899852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.8925814" y3="2.56600323" z3="6.60149897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79270327" y3="3.391708" z3="7.72823246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56717756" y3="3.38149862" z3="8.04545576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53595261" y3="1.4921821" z3="8.45885738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43709153" y3="1.72775912" z3="9.53748722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45110926" y3="0.87631119" z3="8.36346034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3290828" y3="0.65688974" z3="8.00153469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34945976" y3="0.53329448" z3="6.90314453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39652818" y3="-0.35868092" z3="8.42726129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00514222" y3="1.27511567" z3="8.4320155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66648727" y3="2.41391183" z3="8.11152415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57702549" y3="0.81320083" z3="9.35968986">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3995,-.9856,3.3225;-2.4296,-1.1002,3.7033;-.7533,-1.6572,3.9164;-1.361,-1.3249,2.2702;-.9339,.464,3.4461;-1.5463,1.0975,2.7749;.1088,.5498,3.0794;-1.0116,1.0527,4.8606;-.5414,2.0548,4.8316;-.394,.4455,5.5507;-2.4333,1.1864,5.4346;-3.128,1.4864,4.6287;-2.4494,1.9861,6.1971;-3.0129,-.0776,6.0846;-2.9464,-1.6308,8.0778;-3.8461,-2.0319,7.5762;-3.2143,-1.4745,9.1464;-1.8406,-2.6997,8.0248;-2.1846,-3.6178,8.547;-.9597,-2.3331,8.5885;-1.4275,-3.0546,6.5972;-.9886,-2.1556,6.1294;-2.3366,-3.2686,6.0073;-.4491,-4.2248,6.4731;-.2837,-4.4361,5.3995;-.9086,-5.1393,6.8978;.9044,-3.9868,7.1429;1.3746,-3.064,6.7563;.8017,-3.8709,8.2359;1.601,-4.8252,6.9591;-3.8661,-.7478,5.4553;-2.6067,-.3287,7.411;-1.7389,.2257,7.7925;-6.7123,2.7883,7.669;-6.8926,2.566,6.6015;-5.7927,3.3917,7.7282;-7.5672,3.3815,8.0455;-6.536,1.4922,8.4589;-6.4371,1.7278,9.5375;-7.4511,.8763,8.3635;-5.3291,.6569,8.0015;-5.3495,.5333,6.9031;-5.3965,-.3587,8.4273;-4.0051,1.2751,8.432;-3.6665,2.4139,8.1115;-3.577,.8132,9.3597;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722445405634</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">0.000177691054 0.000037418065 0.002958184908 0.000800001636</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002532485404 0.001688323602</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.004641158 0.000036921 0.000062828 0.000106105 0.000248773 0.000345202 0.000772411 0.001099408 0.001389850 0.001983674 0.002483706 0.003558100 0.004571919 0.005225943 0.005896099 0.005960679 0.006422580 0.007318688 0.008445695 0.009478809 0.010451142 0.012585801 0.014111264 0.015524040 0.016624033 0.019589412 0.024639598 0.025155405 0.027441399 0.032950702 0.033629315 0.034134108 0.036571050 0.038460568 0.039828154 0.044927106 0.045157897 0.047390424 0.049622956 0.050389602 0.051135692 0.052200501 0.052995916 0.053899905 0.054827922 0.057031724 0.057091711 0.057937554 0.063539674 0.069243753 0.070358832 0.071502712 0.072707926 0.073606414 0.076899256 0.078969206 0.079161837 0.082357463 0.084705729 0.088820996 0.092824191 0.096829404 0.099539458 0.102992091 0.108492814 0.111023541 0.113356122 0.115940206 0.117079798 0.131660070 0.134319116 0.137995536 0.139731079 0.142255677 0.146103446 0.150596888 0.158466392 0.169936918 0.170954033 0.174377434 0.180165279 0.180867460 0.193106619 0.208001595 0.212458636 0.214509098 0.222303695 0.236991686 0.253250943 0.256290012 0.307650163 0.317765772 0.350085127 0.392442274 0.415311515 0.451707360 0.501106519 0.513102078 0.566868279 0.597383365 0.628122088 0.635376191 0.676569173 0.736232909 0.742469233 0.746861177 0.753552566 0.765413833 0.770391517 0.784775824 0.785234099 0.787165358 0.798477264 0.803481302 0.805557143 0.814804192 0.835462440 0.838179575 0.850303145 0.859899274 0.860900518 0.870090116 0.889758243 0.897508354 0.902725565 0.907049238 0.912018751 0.922365893 0.925141636 0.976820841 1.389255556 1.454992457</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="-1.39884509" y3="-0.98658621" z3="3.3221993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42883332" y3="-1.1013023" z3="3.70316677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75234298" y3="-1.6580687" z3="3.91598457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36045359" y3="-1.32592693" z3="2.26996906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.93345338" y3="0.46311407" z3="3.44552341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54642966" y3="1.09651092" z3="2.77463702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10904415" y3="0.54906366" z3="3.07833894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.01071973" y3="1.05181568" z3="4.86010788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.5400194" y3="2.05362057" z3="4.83121108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.39327708" y3="0.44420613" z3="5.55013561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43232639" y3="1.18631091" z3="5.43428886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.12683208" y3="1.48688844" z3="4.62836754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.44796008" y3="1.98589263" z3="6.19683159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01260172" y3="-0.07736274" z3="6.08411398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94731828" y3="-1.63041669" z3="8.0773393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84686595" y3="-2.03144645" z3="7.57541214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21556288" y3="-1.47428205" z3="9.14590266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84133837" y3="-2.69924747" z3="8.0245408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18556988" y3="-3.61742844" z3="8.54638584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96076735" y3="-2.33269386" z3="8.58871447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42764459" y3="-3.0538439" z3="6.59702804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98852451" y3="-2.15480199" z3="6.12961427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.33637545" y3="-3.26777912" z3="6.00670573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.44910589" y3="-4.22402476" z3="6.47319221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28330989" y3="-4.4351949" z3="5.39970738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.90870634" y3="-5.13860145" z3="6.89764211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90418819" y3="-3.98604018" z3="7.14346216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37437345" y3="-3.06313559" z3="6.75720241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.80111154" y3="-3.87036833" z3="8.23651339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60092081" y3="-4.82438977" z3="6.9597227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86529817" y3="-0.747748" z3="5.4544427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60751585" y3="-0.32802055" z3="7.41102358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73949971" y3="0.22592419" z3="7.79259137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71292253" y3="2.78835813" z3="7.67129648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89327485" y3="2.56668654" z3="6.60356035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79355194" y3="3.39214452" z3="7.73081372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56794701" y3="3.38091814" z3="8.04841395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53588041" y3="1.49159791" z3="8.4597965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43640077" y3="1.72605874" z3="9.53854409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.45103224" y3="0.87561823" z3="8.36429753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32928549" y3="0.65691969" z3="8.00084937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35049338" y3="0.53427142" z3="6.90233354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39639906" y3="-0.35908183" z3="8.42581709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0049859" y3="1.27492413" z3="8.43085585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6664924" y3="2.41384447" z3="8.11017997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57744338" y3="0.81355929" z3="9.35911093">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 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 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:-1.3988,-.9866,3.3222;-2.4288,-1.1013,3.7032;-.7523,-1.6581,3.916;-1.3605,-1.3259,2.27;-.9335,.4631,3.4455;-1.5464,1.0965,2.7746;.109,.5491,3.0783;-1.0107,1.0518,4.8601;-.54,2.0536,4.8312;-.3933,.4442,5.5501;-2.4323,1.1863,5.4343;-3.1268,1.4869,4.6284;-2.448,1.9859,6.1968;-3.0126,-.0774,6.0841;-2.9473,-1.6304,8.0773;-3.8469,-2.0314,7.5754;-3.2156,-1.4743,9.1459;-1.8413,-2.6992,8.0245;-2.1856,-3.6174,8.5464;-.9608,-2.3327,8.5887;-1.4276,-3.0538,6.597;-.9885,-2.1548,6.1296;-2.3364,-3.2678,6.0067;-.4491,-4.224,6.4732;-.2833,-4.4352,5.3997;-.9087,-5.1386,6.8976;.9042,-3.986,7.1435;1.3744,-3.0631,6.7572;.8011,-3.8704,8.2365;1.6009,-4.8244,6.9597;-3.8653,-.7477,5.4544;-2.6075,-.328,7.411;-1.7395,.2259,7.7926;-6.7129,2.7884,7.6713;-6.8933,2.5667,6.6036;-5.7936,3.3921,7.7308;-7.5679,3.3809,8.0484;-6.5359,1.4916,8.4598;-6.4364,1.7261,9.5385;-7.451,.8756,8.3643;-5.3293,.6569,8.0008;-5.3505,.5343,6.9023;-5.3964,-.3591,8.4258;-4.005,1.2749,8.4309;-3.6665,2.4138,8.1102;-3.5774,.8136,9.3591;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.722445500578</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">-96.11454191 20.62450000 21.79023347 29.97531639 44.45382259 46.25262485 56.05653131 73.42160317 95.83083446 114.91892292 120.69587224 141.37905579 146.17526982 161.99356777 188.49651964 211.64087951 246.65067718 253.51827373 269.31632706 285.94610940 289.69340468 300.42525301 318.36698723 337.04519427 368.57211284 403.20908254 448.38872057 453.97217583 491.98151906 543.56211889 547.64922763 585.35718708 731.54015873 758.26742855 763.82694337 795.40355966 798.61558085 801.79656069 808.63405419 831.52016904 871.84040966 887.31033449 906.71451769 912.79042097 930.57662373 948.25243572 957.22413067 970.68230430 983.00894635 1001.17161708 1021.71838573 1035.87313729 1080.01481442 1090.17277287 1108.28139821 1115.19189944 1118.22424516 1118.67927948 1130.15124561 1138.60604141 1155.57058426 1159.63666545 1207.61706941 1230.34061373 1246.24469302 1258.74694458 1266.85875473 1270.75206569 1304.11419531 1313.41982514 1318.53296124 1326.27876638 1346.61150640 1361.48471733 1371.36803414 1374.36851859 1379.43767934 1384.23776940 1385.87929083 1397.51928135 1411.17754898 1420.33238541 1423.87994565 1426.92160508 1436.68593802 1462.15030966 1467.75168695 1473.44314340 1477.35316672 1479.20859848 1483.62908054 1485.12068443 1485.86850095 1488.37177839 1490.43436027 1494.22542567 1497.95325187 1503.78261925 1509.83947377 1517.19830037 1521.64409129 1664.30329625 1731.93469119 2871.88598881 2950.73357396 2984.04493853 2996.87003874 3004.15273514 3010.15771357 3011.07403133 3014.62611388 3017.78761792 3020.79766696 3031.43813757 3036.00184163 3041.93069546 3044.85837928 3050.35731800 3054.99645869 3063.09162895 3063.23257114 3073.19801752 3095.06692179 3097.83990431 3098.04964587 3103.55251205 3108.43125284 3110.33839199 3120.18958344 3126.19172683 3138.50763492 3152.87096738</array>
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                        </atom>
                        <atom elementType="H" id="a22" x3="-2.57404827" y3="-0.18178043" z3="-0.03885308">
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                        <atom elementType="H" id="a23" x3="-2.39902874" y3="-0.93856045" z3="1.53187253">
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                        </atom>
                        <atom elementType="C" id="a24" x3="-4.23244713" y3="-1.46448594" z3="0.50436043">
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                        </atom>
                        <atom elementType="H" id="a25" x3="-4.77187136" y3="-0.66203202" z3="1.04244968">
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                        </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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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a38" x3="4.34546026" y3="-1.23363175" z3="0.67749144">
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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="C" id="a41" x3="2.82551544" y3="-1.06643153" z3="0.51936707">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a44" x3="2.42011096" y3="-0.83126476" z3="-0.93009774">
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                        </atom>
                        <atom elementType="O" id="a45" x3="2.85277735" y3="0.10705902" z3="-1.59860257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="2.05969927" y3="-1.75768903" z3="-1.44889355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-2.2533,2.6712,1.044;-1.5067,2.0954,1.6187;-2.9947,1.9503,.6538;-2.7827,3.3628,1.726;-1.5865,3.4351,-.0985;-.9142,4.2056,.3275;-2.3573,3.9867,-.6736;-.769,2.5711,-1.0674;-.4429,3.2221,-1.9016;-1.4223,1.7996,-1.5196;.4682,1.8931,-.4522;.9415,2.5809,.2724;1.2101,1.6901,-1.2456;.2092,.5702,.2817;-.3395,-1.8861,.0479;-.1071,-1.8633,1.1283;.234,-2.7339,-.3886;-1.8369,-2.1977,-.123;-2.0662,-3.1847,.3322;-2.0624,-2.2939,-1.2037;-2.7385,-1.1323,.4988;-2.574,-.1818,-.0389;-2.399,-.9386,1.5319;-4.2324,-1.4645,.5044;-4.7719,-.662,1.0424;-4.4042,-2.392,1.0859;-4.8465,-1.6243,-.8866;-4.6666,-.7217,-1.4989;-4.4092,-2.4816,-1.4274;-5.9389,-1.785,-.8317;.1966,.5634,1.5358;.1093,-.5759,-.5332;-.0314,-.4243,-1.6116;5.1206,.0731,.5155;4.8184,.7976,1.2936;4.8919,.5263,-.4621;6.2121,-.0875,.6008;4.3455,-1.2336,.6775;4.7157,-1.9762,-.0574;4.5537,-1.6629,1.6767;2.8255,-1.0664,.5194;2.4692,-.2326,1.1519;2.3116,-1.9719,.8846;2.4201,-.8313,-.9301;2.8528,.1071,-1.5986;2.0597,-1.7577,-1.4489;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-1.50674969" y3="2.09537488" z3="1.61868607">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-2.99468531" y3="1.95033368" z3="0.65384892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.78272775" y3="3.36277582" z3="1.72602659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.58651969" y3="3.43513741" z3="-0.09846649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.9142216" y3="4.20557869" z3="0.32750949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.35726599" y3="3.98666362" z3="-0.67360286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.76900982" y3="2.57113362" z3="-1.06736482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.44286386" y3="3.22205106" z3="-1.90159631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.42230238" y3="1.79959878" z3="-1.51958806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.46817138" y3="1.89308993" z3="-0.45224069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="0.94148069" y3="2.58085762" z3="0.27243032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="1.2101185" y3="1.69005989" z3="-1.24555024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="0.20920305" y3="0.57018337" z3="0.28173265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.33950327" y3="-1.88611925" z3="0.04788553">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a21" x3="-2.73852286" y3="-1.13228746" z3="0.49879264">
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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="-4.23244713" y3="-1.46448594" z3="0.50436043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-4.77187136" y3="-0.66203202" z3="1.04244968">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                        </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>
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                        </atom>
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                        </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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-2.2533,2.6712,1.044;-1.5067,2.0954,1.6187;-2.9947,1.9503,.6538;-2.7827,3.3628,1.726;-1.5865,3.4351,-.0985;-.9142,4.2056,.3275;-2.3573,3.9867,-.6736;-.769,2.5711,-1.0674;-.4429,3.2221,-1.9016;-1.4223,1.7996,-1.5196;.4682,1.8931,-.4522;.9415,2.5809,.2724;1.2101,1.6901,-1.2456;.2092,.5702,.2817;-.3395,-1.8861,.0479;-.1071,-1.8633,1.1283;.234,-2.7339,-.3886;-1.8369,-2.1977,-.123;-2.0662,-3.1847,.3322;-2.0624,-2.2939,-1.2037;-2.7385,-1.1323,.4988;-2.574,-.1818,-.0389;-2.399,-.9386,1.5319;-4.2324,-1.4645,.5044;-4.7719,-.662,1.0424;-4.4042,-2.392,1.0859;-4.8465,-1.6243,-.8866;-4.6666,-.7217,-1.4989;-4.4092,-2.4816,-1.4274;-5.9389,-1.785,-.8317;.1966,.5634,1.5358;.1093,-.5759,-.5332;-.0314,-.4243,-1.6116;5.1206,.0731,.5155;4.8184,.7976,1.2936;4.8919,.5263,-.4621;6.2121,-.0875,.6008;4.3455,-1.2336,.6775;4.7157,-1.9762,-.0574;4.5537,-1.6629,1.6767;2.8255,-1.0664,.5194;2.4692,-.2326,1.1519;2.3116,-1.9719,.8846;2.4201,-.8313,-.9301;2.8528,.1071,-1.5986;2.0597,-1.7577,-1.4489;</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">-738.722445500578</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417416923945</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.305028576633</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">0.435597475773</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439374214050</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.283071286528</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">0.000053794839</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">0.000123039718</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.366532744629</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.355912755949</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">-738.722445500578</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417416923945</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.305028576633</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">0.435597475773</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439374214050</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.283071286528</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">0.000053794839</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">0.000123039718</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.366532744629</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.355912755949</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-1.39884509" y3="-0.98658621" z3="3.3221993">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-2.42883332" y3="-1.1013023" z3="3.70316677">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-0.75234298" y3="-1.6580687" z3="3.91598457">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-1.36045359" y3="-1.32592693" z3="2.26996906">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-0.93345338" y3="0.46311407" z3="3.44552341">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-1.54642966" y3="1.09651092" z3="2.77463702">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="0.10904415" y3="0.54906366" z3="3.07833894">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-1.01071973" y3="1.05181568" z3="4.86010788">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-0.5400194" y3="2.05362057" z3="4.83121108">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-0.39327708" y3="0.44420613" z3="5.55013561">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.43232639" y3="1.18631091" z3="5.43428886">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.12683208" y3="1.48688844" z3="4.62836754">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-2.44796008" y3="1.98589263" z3="6.19683159">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.01260172" y3="-0.07736274" z3="6.08411398">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.94731828" y3="-1.63041669" z3="8.0773393">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.84686595" y3="-2.03144645" z3="7.57541214">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-3.21556288" y3="-1.47428205" z3="9.14590266">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.84133837" y3="-2.69924747" z3="8.0245408">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-2.18556988" y3="-3.61742844" z3="8.54638584">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.96076735" y3="-2.33269386" z3="8.58871447">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-1.42764459" y3="-3.0538439" z3="6.59702804">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.98852451" y3="-2.15480199" z3="6.12961427">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-2.33637545" y3="-3.26777912" z3="6.00670573">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.44910589" y3="-4.22402476" z3="6.47319221">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-0.28330989" y3="-4.4351949" z3="5.39970738">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-0.90870634" y3="-5.13860145" z3="6.89764211">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="0.90418819" y3="-3.98604018" z3="7.14346216">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.37437345" y3="-3.06313559" z3="6.75720241">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="0.80111154" y3="-3.87036833" z3="8.23651339">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="1.60092081" y3="-4.82438977" z3="6.9597227">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.86529817" y3="-0.747748" z3="5.4544427">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.60751585" y3="-0.32802055" z3="7.41102358">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.73949971" y3="0.22592419" z3="7.79259137">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-6.71292253" y3="2.78835813" z3="7.67129648">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-6.89327485" y3="2.56668654" z3="6.60356035">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-5.79355194" y3="3.39214452" z3="7.73081372">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.56794701" y3="3.38091814" z3="8.04841395">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.53588041" y3="1.49159791" z3="8.4597965">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.43640077" y3="1.72605874" z3="9.53854409">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-7.45103224" y3="0.87561823" z3="8.36429753">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.32928549" y3="0.65691969" z3="8.00084937">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-5.35049338" y3="0.53427142" z3="6.90233354">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.39639906" y3="-0.35908183" z3="8.42581709">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-4.0049859" y3="1.27492413" z3="8.43085585">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-3.6664924" y3="2.41384447" z3="8.11017997">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.57744338" y3="0.81355929" z3="9.35911093">
                     <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 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="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 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 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>
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